Ivar Koppel

https://www.etis.ee/CV/Ivar_Koppel/est
19.05.1972
ivar.koppel@ut.ee
http://www.hpc.ut.ee

Teenistuskäik

Töökohad ja ametid
2016–...   
Tartu Ülikool, Matemaatika-informaatikateaduskond, Arvutiteaduse instituut, teadusarvutuskeskuse juhataja (1,00)
01.03.2005–31.08.2007   
Tartu Ülikool, Füüsika-keemiateaduskond, Orgaanilise ja bioorgaanilise keemia instituut, teoreetilise orgaanilise keemia teadur (1,00)
01.03.2003–28.02.2005   
Tartu Ülikool, Füüsika-keemiateaduskond, Orgaanilise ja bioorgaanilise keemia instituut, järeldoktorantuuris erakorraline teadur (1,00)
 
 
Haridustee
1995 lõpetas TÜ keemiaosakonna,B.Sc.
1995-1997,TÜ magistrant,M.Sc.kraad-1997
1997-2001,TÜ doktorant,PhD kraad 2001
 
 
Teadusorganisatsiooniline ja -administratiivne tegevus
2019−...   
EOSC-Nordic nõukogu liige
2019−...   
nõunik, LUMI (Large Unified Modern Infrastructure) Strateegiline Komitee
2018−...   
H2020 programmikomitee liige
2018−...   
Põhjamaade e-infrastruktuuri koostööorganisatsioon, juhatuse liige (vaatleja)
2017−...   
Eesti Keeleressursside Keskus, nõukogu liige
2017−...   
ESFRI ekspert, Strategy Working Group for Data, Computing and Digital Research Infrastructures (SWG DIGIT)
2016−...   
Eesti Teadusarvutuse Infrastruktuur (ETAIS) tegevjuht
Osalenud Eesti GRIDi võrgu organiseerimises

Kvalifikatsioon

Teaduskraadid
Ivar Koppel, doktorikraad, 2001, (juh) Ilmar Koppel; Peeter Burk, Quantum chemical study of acidity of strong and superstrong Brønsted acids, Tartu Ülikool, Füüsika-keemiateaduskond.
Ivar Koppel, magistrikraad (teaduskraad), 1997, (juh) Peeter Burk; Ilmar Koppel, The Quantum Chemical Study of Acidity of Neutral Brønsted Superacids, Tartu Ülikool, Füüsika-keemiateaduskond.
 
 
Lisainfo
Filosoofiadoktor(keemia)
Tartu Ülikool,2001

Jooksvad projektid

Lõppenud projektid

Juhendatud väitekirjad

Publikatsioonid

Klass
Aasta
Publikatsioon
 
1.1.
2015
Abboud, Jose-Luis M.; Koppel, Ilmar A.; Uggerud, Einar; Leito, Ivo; Koppel, Ivar; Sekiguchi, Osamu; Kaupmees, Karl; Saame, Jaan; Kütt, Karl; Mishima, Masaaki (2015). Solution and Gas-Phase Acidities of all-trans (all-E) Retinoic Acid: An Experimental and Computational Study. Chemistry - A European Journal, 21 (31), 11238−11243.10.1002/chem.201500717.
1.1.
2015
Lipping, l.; Leito, I; Koppel , I.; Krossing , I.; Himmel , H.; Koppel , I.A. (2015). Superacidity of Closo-Dodecaborate-Based Brönsted Acids:a DFT Study. Journal of Physical Chemistry A, 119 (4), 735−743.10.1021/jp506485x.
1.1.
2013
Koppel, I.A.; Burk, P.; Kasemets, K.; Koppel, I. (2013). Relativistic Effects on Acidities and Basicities of Brönsted Acids and Bases Containing Gold. Physical Chemistry Chemical Physics, 15 (41), 17971−17975.10.1039/C3CP52435C.
1.1.
2013
Abboud, J-L.; Koppel, I.A.; Koppel, I. (2013). Additivity of substituent effects on the acidity of alcohols. Journal of Physical Organic Chemistry, 26 (6), 467−472.10.1002/poc.3110.
1.1.
2013
Raamat, E.; Kaupmees, K.; Ovsjannikov, G.; Trummal, A.; Kütt, A.; Saame, J.; Koppel, I.; Kaljurand, I.; Lipping, L. Rodima, T.; Pihl, V.; Koppel, I. A.; Leito, I. (2013). Acidities of strong neutral Brønsted acids in different media. Journal of Physical Organic Chemistry, 26 (2), 162−170.10.1002/poc.2946.
1.1.
2013
Kaljurand, Ivari; Lilleorg, Roman; Murumaa, Algis; Mishima, Masaaki; Burk, Peeter; Koppel, Ivar; Koppel, Ilmar A.; Leito, Ivo (2013). The basicity of substituted N,N-dimethylanilines in solution and in the gas phase. Journal of Physical Organic Chemistry, 26 (2), 171−181.10.1002/poc.2956.
5.2.
2013
Kaljurand, Ivari; Rodima, Toomas; Koppel, Ivar; Koppel, Ilmar A.; Saame, Jaan; Leito, Ivo; Kögel, Julius; Sundermeyer, Jörg (2013). Choosing superbases for extending the experimental gas-phase basicity scale. Book of Abstracts: 14th European Symposium on Organic Reactivity, Prague, Czech Republic, September 1-6, 2013. Praha, 37.
1.1.
2012
Kunetskiy, R.A.;Polyakova, S.M.;Vavrik, J.;Cisarova, I.;Saame, J.;Nerut, E.R.;Koppel, I.;Koppel, I.A.;Kütt, A.;Leito, I.;Lyapkalo, I.M. (2012). A New Class of Organosuperbases,N-Alkyl-and N-Aryl-1,3-dialkyl-,4,5-dimethylimidazol-2-ylidene Amines:Synthesis,Structure,pKBH+ Measurements,and Properties. Chemistry - A European Journal, 18 (12), 3621−3630.10.1002/chem.201102249.
5.2.
2012
Kütt, A.; Koppel, I.A. (2012). Pentakis-and Tetrakis(trifluoromethyl)cyclopentadiene andits Derivatives. Book of Abstracts: 20th International Symposium on Flluorine Chemistry 2012; Kyoto; July 22-27. 2012. Kyoto, P-71−P-71.
1.1.
2011
Lipping, L.; Kütt, A.; Kaupmees, K.; Koppel, I.; Burk, P.; Leito, I.; Koppel, I. A. (2011). Acidity of Anilines: Calculations vs Experiment. Journal of Physical Chemistry A, 115, 10335−10344.10.1021/jp204064q.
1.1.
2011
Trummal, A.; Rummel, A.; Lippmaa, E.; Koppel, I.; Koppel, I.A. (2011). Calculations of pKa of Superacids in 1,2-Dichloroethane. Journal of Physical Chemistry A, 115, 6641−6645.
5.2.
2011
Leito, I.; Kütt, A.; Rodima, T.; Lipping, L.; Kaljurand, I.; Saame, J.; Koppel, I.; Koppel, I.A. (2011). Design and Acidity Measurements of Superacidic Molecules. Book of Abstracts ESOR XIII: The 13th European Symposium on Organic Reactivity,Tartu,Estonia,11-16 September,2011;invited lecture. IL3−IL3.
5.2.
2011
Koppel, I.A.; Kütt, A.; Leito, I.; Koppel, I.; Rodima, T.; Kaljurand, I; Saame, J; Kolomeitsev, A.A. (2011). Superbasicity of Neutral Molecules-Quo Vadis Plenary lecture. Book of Abstracts ESOR: The 13th European Symposium on Organic Reactivity Tartu,Estonia,11-16 September 2011. Tartu, O19−O19.
5.2.
2011
Trummal, A.; Rummel, A.; Lippmaa, E.; Koppel, I.; Koppel, I.A. (2011). Calculation of pKa of Superacids in 1,2-Dichloroethane. Abstracts of Papers: Ninth triennial congress of the World Association of Theoretical and Computational Chemists(WATOC),Santiago de Compostela,Spain;July 17-22,2011. Spain,Santiago de Compostela, 094−094.
5.2.
2011
Kütt, A.; Rodima, T.; Trummal, A.; Saame, J.; Kaljurand, I.; Koppel, I.A.; Yagupolskii, Y.I.; Leito, I. (2011). Acidities of Superacids in 1,2-Dichloroethane. Book of Abstracts ESOR XIII: The 13th European Symposium on Organic Reactivity,Tartu,Estonia,11-16 September,2011. Toim. Burk, Peeter. Tartu , P18−P18.
1.1.
2010
Lipping, L.; Koppel, I.; Koppel, I. A.; Kolomeitsev, A.; Röschenthaler, G.-V.; Leito, I. (2010). Polytrifluoromethylation versus Polyfluorination of the Isomers of Kekule Benzene and Phenol: A Theoretical Study. Journal of Organic Chemistry, 75 (19), 6436−6444.10.1021/jo101061u.
1.1.
2009
Leito, Ivo; Raamat, Elin; Kütt, Agnes; Saame, Jaan; Kipper, Karin; Koppel, Ilmar A.; Koppel, Ivar; Zhang, Min; Mishima, Masaaki; Yagupolskii, Lev M.; Garlyauskayte, Romute Yu.; Filatov, Andrey A. (2009). Revision of the Gas-Phase Acidity Scale below 300 kcal mol-1. Journal of Physical Chemistry A, 113 (29), 8421−8424.10.1021/jp903780k.
1.1.
2009
Lipping, L.; Leito, I.; Koppel, I.; Koppel, I.A. (2009). Gas-Phase Brønsted Superacidity of Some Derivatives of Monocarba-closo-Borates: a Computational Study. Journal of Physical Chemistry A, 113 (46), 12972−12978.10.1021/jp905449k.
1.1.
2009
Kütt, A.; Koppel, I.; Koppel, I. A.; Leito, I. (2009). Boratabenzene Anions C5B(CN)6- and C5B(CF3)6- and the Superacidic Properties of their Conjugate Acids. ChemPhysChem, 10 (3), 499−502.10.1002/cphc.200800305.
1.1.
2009
Guerrero, A.; Herrero, R.; Davalos, J.Z.; Koppel, I.; Abboud, J.-L.M.; Chana, A.; Koppel, I.A. (2009). Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C-in the Gas Phase. An experimental (FT-ICR) and Computational Study. Journal of Physical Chemistry A, 113 (23), 6422−6429.
5.2.
2009
Leito, I.;Raamat, E.;Kütt, A.;Saame, J.;Kipper, K.;Koppel, I.A.;Koppel, I.;Zhang, M.;Mishima, M. (2009). Revision of the Gas-Phase Acidity of Strong Acids. Book of Abstracts: 19th International Symposium on Fluorine Chemistry,Jackson Hole,Wyoming,USA,August 23-28,2009.
5.2.
2009
Lipping, L.;Leito, I.;Koppel, I.;Koppel, I.A. (2009). The gas-phase Superacidity of Derivatives of MonocarbaCloco-Borates:a Computational Study. Book of Abstracts: 19th International Symposium on Fluorine Chemistry,Jackson Hole,Wyoming,USA,August 23-28,2009.
5.2.
2009
Lipping, L.; Leito, I.; Koppel, I.; Koppel, I.A. (2009). The Quest for the Strongest Neutral Brönsted Acid:a DFT and G3(MP2) Study. Book of Abstracts: The 12th KISPOC Symposium; Fukuoka, Japan; December 15-18 2009. Fukuoka,Japan, 29−29.
1.1.
2008
Eckert-Maksić, M.; Glasovac, Z.; Trošelj, P.; Kütt, A.; Rodima, T.; Koppel, I.; Koppel, I. A. (2008). Basicity of Guanidines with Heteroalkyl Side Chains in Acetonitrile. European Journal of Organic Chemistry, 30, 5176−5184.10.1002/ejoc.200800673.
1.1.
2008
Burk, P.; Koppel, I.; Trummal, A.; Koppel, I.A. (2008). Feasibility of Spontaneous Gas-phase Proton Transfer Between Neutral Brönsted Acida and Bases. Journal of Physical Organic Chemistry, 21, 571−574.10.1002/poc.1322.
1.1.
2008
Kütt, A.; Movchun, V.; Rodima, T.; Dansauer, T.; Rusanov, E.B.; Leito, I.; Kaljurand, I.; Koppel, J.; Pihl, V.; Koppel, I; Ovsjannikov, G.; Toom, L.; Mishima, M.; Medebielle, M.; Lork, E.; Röschenthaler, G.-V.; Koppel, I.A.; Kolomeitsev, A.A. (2008). Pentakis(trifluoromethyl)phenyl, a Sterically Crowded and Electron-withdrawing Group: Synthesis and Acidity of Pentakis(trifluoromethyl)benzene, -toluene, -phenol, and aniline. Journal of Organic Chemistry, 73 (7), 2607−2620.
5.2.
2008
Kütt, A.; Leito, I.; Koppel, I.A.; Röschenthaler, G.-V.; Kolomeitsev, A.A. (2008). Synthesis,characterization and acidity of pentakis(trifluoromethyl)phenyl derivatives. 13.deutscher fluortag and 7th regular German-Russian-Ukrainian symposium on fluorine chemistry;Scmitrten Germany; Sept.29-Oct.2.2008. 1.
1.1.
2007
Rõõm, E.-I.; Kütt, A.; Kaljurand, I.; Koppel, I.; Leito, I.; Koppel, I.A.; Mishima, M.; Goto, K.; Miyahara, Y. (2007). Bronsted Basicities of Diamines in the Gas Phase,Acetonitrile,and Tetrahydrofuran. Chemistry - A European Journal, 13 (27), 7631−7643.10.1002/chem.200700097.
1.1.
2007
Kaljurand, I.; Koppel, I.A.; Kütt, A.; Rõõm, E.-I.; Rodima, T.; Koppel, I.; Mishima, M.; Leito, I. (2007). Experimental Gas-Phase Basicity scale of Superbasic Phosphazenes. Journal of Physical Chemistry A, 111 (7), 1245−1250.
5.1.
2007
Leito, I.; Kütt, A.; Kaljurand, I.; Rõõm, E.-I.; Rodima, T.; Koppel, I.A. (2007). Brönsted Acidity of Neutral and Cationic Acids in Nonaqueous Solvents:Recent Developments. Abstracts of Papers: The 233rd American Chemical Society Nartional Meeting; Chicago, IL; USA; March 25-29, 2007. Chicago,IL, INOR1036−INOR1036.
5.1.
2007
Koppel, I.A.; Leito, I.; Koppel, I.; Lipping, L.; Trummal, A.; Burk, P. (2007). Superacidity and Superbasicity of Neutral Brönsted Acids and Bases: The Limits of Growth. Abstracts of Papers: 233rd American Chemical Society National Meeting; Chicago, IL, USA; March 25-29, 2007. INOR571−INOR571.
5.2.
2007
Burk, P.;Koppel, I.;Trummal, A.;Koppel, I.A. (2007). Feasibility of the spontaneous proton transfer equilibria between neutral Brönsted acids and bases. Abstracts of Scientific Conference: 30th Estonian Chemistry Days,Tartu,November 16-17,2007. Ed. Rinken, A. Tartu: Tartu Ülikooli Kirjastus, 18−19.
5.2.
2007
Koppel, I.A.;Leito, I.;Koppel, I.;Lipping, L.;Trummal, A.;Burk, P. (2007). Superacidity and superbasicity of neutral Brönsted acids and bases:the principles of design and the limits of growth. Abstracts of Scientific Conference: 30th Estonian Chemistry Days,Tartu,November 16-17,2007. Ed. A.Rinken. Tartu Ülikooli Kirjastus, 56−57.
1.1.
2006
Nummert, V.; Travnikova, O.; Vahur, S.; Leito, I.; Piirsalu, M.; Mäemets, V.; Koppel, I.; Koppel, I.A. (2006). Influence of Substituents on the Infrared Stretching Frequencies of Carbonyl Group in Esters of Benzoic Acid. Journal of Physical Organic Chemistry, 19 (10), 654−663.10.1002/poc.1112.
1.2.
2006
Lipping, Lauri; Koppel, Ilmar; Koppel, Ivar; Leito, Ivo (2006). Some weakly coordinating anions based on carboranes. Proceedings of the Estonian Academy of Sciences. Chemistry, 55 (3), 145−154.
1.1.
2005
Kolomeitsev, AA.; Koppel, IA.; Rodima, T.; Barten, J.; Lork, E.; Roschenthaler, GV.; Kaljurand, I.; Kutt, A.; Koppel, I.; Maemets, V.; Leito, I. (2005). Guanidinophosphazenes: Design, synthesis, and basicity in THF and in the gas phase. Journal of the American Chemical Society, 127 (50), 17656−17666.
1.1.
2004
Abboud, JLM.; Alkorta, L.; Burk, P.; Davalos, JZ.; Quintanilla, E.; Della, EW.; Koppel, MA.; Koppel, W. (2004). The enormous apparent gas-phase acidity of cubylamine. Chemical Physics Letters, 398, 560−563.
1.1.
2003
Abboud, JLM.; Koppel, IA.; Alkorta, I.; Della, EW.; Muller, P.; Davalos, JZ.; Burk, P.; Koppel, I.; Pihl, V.; Quintanilla, E. (2003). Stereoelectronic, strain, and medium effects on the protonation of cubylamine, a janus-like base. Angewandte Chemie-International Edition, 42 (20), 2281−2284.
1.1.
2003
Abboud, JLM.; Koppel, IA.; Davalos, JZ.; Burk, P.; Koppel, I.; Quintanilla, E. (2003). Protonation of cubane in the gas phase: A high-level ab initio and DFT study. Angewandte Chemie-International Edition, 42 (9), 1044.
1.1.
2002
Molder, U.; Pikver, R.; Koppel, I.I.; Burk, P.; Koppel, I.A. (2002). Photoelectron spectra of molecules. Part 12. Vinyl, allyl, and phenyl ethers and sulphides. Journal of Molecular Structure-Theochem, 579, 205−220.
1.1.
2002
Koppel, IA.; Burk, P.; Koppel, I.; Leito, I. (2002). Generalized principle of designing neutral superstrong bronsted acids. Journal of the American Chemical Society, 124 (19), 5594−5600.
1.1.
2001
Koppel, IA.; Koppel, J.; Leito, I.; Koppel, I.; Mishima, M.; Yagupolskii, LM. (2001). The enormous acidifying effect of the supersubstituent =NSO2CF3 on the acidity of derivatives of benzenesulfonamide and toluene-p-sulfonamide in the gas phase and in dimethyl sulfoxide. Journal of the Chemical Society-Perkin Transactions 2, 2, 229−232.
1.1.
2001
Koppel, IA.; Schwesinger, R.; Breuer, T.; Burk, P.; Herodes, K.; Koppel, I.; Leito, I.; Mishima, M. (2001). Intrinsic basicities of phosphorus imines and ylides: A theoretical study. Journal of Physical Chemistry A, 105 (41), 9575−9586.
1.1.
2000
Burk, P.; Koppel, IA.; Koppel, I.; Leito, I.; Travnikova, O. (2000). Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities. Chemical Physics Letters, 323, 482−489.
1.1.
2000
Burk, P.; Koppel, IA.; Koppel, I.; Kurg, R.; Gal, JF.; Maria, PC.; Herreros, M.; Notario, R.; Abboud, JLM.; Anvia, F.; Taft, RW. (2000). Revised and expanded scale of gas-phase lithium cation basicities. An experimental and theoretical study. Journal of Physical Chemistry A, 104 (12), 2824−2833.
1.1.
2000
Koppel, I.A.; Burk, P.; Koppel, I.; Leito, I.; Sonoda, T.; Mishima, M. (2000). Gas-phase acidities of some neutral Bronsted superacids: A DFT and ab initio study. Journal of the American Chemical Society, 122 (21), 5114−5124.
1.1.
1996
Burk, P.; Koppel, IA.; Koppel, I.; Yagupolskii, LM.; Taft, RW. (1996). Superacidity of neutral Bronsted acids in gas phase. Journal of Computational Chemistry, 17 (1), 30−41.
1.1.
1996
Bosch, E.; Roses, M.; Herodes, K.; Koppel, I.; Leito, I.; Koppel, I.; Taal, V. (1996). Solute-solvent and solvent-solvent interactions in binary solvent mixtures .2. Effect of temperature on the E(T)(30) polarity parameter of dipolar hydrogen bond acceptor-hydrogen bond donor mixtures. Journal of Physical Organic Chemistry, 9 (6), 403−410.
1.1.
1995
Vlasov, VM.; Koppel, IA.; Burk, P.; Koppel, I. (1995). Quantitative description of acidity of xoh compounds in the gas-phase and dimethyl-sulfoxide with use of homo energies of xo(-) anions. Journal of Physical Organic Chemistry, 8 (5), 364−370.
1.1.
1993
Koppel, I.; Koppel, J.; Koppel, I.; Leito, I.; Pihl, V.; Wallin, A.; Grehn, L.; Ragnarsson, U. (1993). Acidity of benzoylcarbamates in dimethyl-sulfoxide - confirmation of mixed n/o alkylation in the mitsunobu reaction. Journal of the Chemical Society-Perkin Transactions 2, 4, 655−658.
1.1.
1993
Burk, P.; Herodes, K.; Koppel, I.; Koppel, I. (1993). Critical test of pm3-calculated proton affinities. International Journal of Quantum Chemistry, 633−641.
2.12.2019

Ivar Koppel

https://www.etis.ee/CV/Ivar_Koppel/eng
19.05.1972
ivar.koppel@ut.ee

Career

Institutions and positions
02.03.2016–...   
University of Tartu, Faculty of Science and Technology, Institute of Computer Science, Head of Centre
2016–...   
University of Tartu, Faculty of Mathematics and Computer Science, Institute of Computer Science, Head of HPC computing (1,00)
1990-1998,System operator,UT
1998-2003,Computer specialist,UT
2003-2005,Postdoctoral fellow,extraordinary reseacher,UT
2005-up to date ,reseacher,UT
01.09.2010–31.08.2013   
University of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University, Senior Research Fellow in Analytical and Physical Chemistry (1,00)
01.09.2007–31.12.2007   
University of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University, Senior Research Fellow extraordinarius (1,00)
01.03.2005–31.08.2007   
University of Tartu, Faculty of Physics and Chemistry, Institute of Organic and Bioorganic Chemistry, Research Fellow (1,00)
 
 
Education
1995 graduated from Chemistry Department ot University of Tartu(UT),B.Sc.
1995-1997,Master student at UT,M.Sc.degree in 1997
1997-2001,Doctoral level student at UT,PhD degree in 2001
 
 
R&D related managerial and administrative work
2019−...   
EOSC-Nordic Executive Board member
2019−...   
advisor, LUMI (Large Unified Modern Infrastructure) Strategic Committee
2018−...   
H2020 Program Commitee expert
2018−...   
Nordic e-Infrastructure Collaboration, member of the board (observer)
2017−...   
Center of Estonian Language Resources , member of council
2017−...   
ESFRI - Strategy Working Group for Data, Computing and Digital Research Infrastructures (SWG DIGIT)
2016−...   
Estonian Scientific Computing Infrastructure, CEO
Has participated in organisation of some aspects of Estonian GRID

Qualifications

Academic degrees
Ivar Koppel, Doctor's Degree, 2001, (sup) Ilmar Koppel; Peeter Burk, Quantum chemical study of acidity of strong and superstrong Brønsted acids, University of Tartu, Faculty of Physics and Chemistry.
Ivar Koppel, Research Master's Degree, 1997, (sup) Peeter Burk; Ilmar Koppel, The Quantum Chemical Study of Acidity of Neutral Brønsted Superacids, University of Tartu, Faculty of Physics and Chemistry.
 
 
Additional information
Doctor of Philosophy in Chemistry
University of Tartu,2001

Projects in progress

Completed projects

Supervised dissertations

Publications

Category
Year
Publication
 
1.1.
2015
Abboud, Jose-Luis M.; Koppel, Ilmar A.; Uggerud, Einar; Leito, Ivo; Koppel, Ivar; Sekiguchi, Osamu; Kaupmees, Karl; Saame, Jaan; Kütt, Karl; Mishima, Masaaki (2015). Solution and Gas-Phase Acidities of all-trans (all-E) Retinoic Acid: An Experimental and Computational Study. Chemistry - A European Journal, 21 (31), 11238−11243.10.1002/chem.201500717.
1.1.
2015
Lipping, l.; Leito, I; Koppel , I.; Krossing , I.; Himmel , H.; Koppel , I.A. (2015). Superacidity of Closo-Dodecaborate-Based Brönsted Acids:a DFT Study. Journal of Physical Chemistry A, 119 (4), 735−743.10.1021/jp506485x.
1.1.
2013
Koppel, I.A.; Burk, P.; Kasemets, K.; Koppel, I. (2013). Relativistic Effects on Acidities and Basicities of Brönsted Acids and Bases Containing Gold. Physical Chemistry Chemical Physics, 15 (41), 17971−17975.10.1039/C3CP52435C.
1.1.
2013
Abboud, J-L.; Koppel, I.A.; Koppel, I. (2013). Additivity of substituent effects on the acidity of alcohols. Journal of Physical Organic Chemistry, 26 (6), 467−472.10.1002/poc.3110.
1.1.
2013
Raamat, E.; Kaupmees, K.; Ovsjannikov, G.; Trummal, A.; Kütt, A.; Saame, J.; Koppel, I.; Kaljurand, I.; Lipping, L. Rodima, T.; Pihl, V.; Koppel, I. A.; Leito, I. (2013). Acidities of strong neutral Brønsted acids in different media. Journal of Physical Organic Chemistry, 26 (2), 162−170.10.1002/poc.2946.
1.1.
2013
Kaljurand, Ivari; Lilleorg, Roman; Murumaa, Algis; Mishima, Masaaki; Burk, Peeter; Koppel, Ivar; Koppel, Ilmar A.; Leito, Ivo (2013). The basicity of substituted N,N-dimethylanilines in solution and in the gas phase. Journal of Physical Organic Chemistry, 26 (2), 171−181.10.1002/poc.2956.
5.2.
2013
Kaljurand, Ivari; Rodima, Toomas; Koppel, Ivar; Koppel, Ilmar A.; Saame, Jaan; Leito, Ivo; Kögel, Julius; Sundermeyer, Jörg (2013). Choosing superbases for extending the experimental gas-phase basicity scale. Book of Abstracts: 14th European Symposium on Organic Reactivity, Prague, Czech Republic, September 1-6, 2013. Praha, 37.
1.1.
2012
Kunetskiy, R.A.;Polyakova, S.M.;Vavrik, J.;Cisarova, I.;Saame, J.;Nerut, E.R.;Koppel, I.;Koppel, I.A.;Kütt, A.;Leito, I.;Lyapkalo, I.M. (2012). A New Class of Organosuperbases,N-Alkyl-and N-Aryl-1,3-dialkyl-,4,5-dimethylimidazol-2-ylidene Amines:Synthesis,Structure,pKBH+ Measurements,and Properties. Chemistry - A European Journal, 18 (12), 3621−3630.10.1002/chem.201102249.
5.2.
2012
Kütt, A.; Koppel, I.A. (2012). Pentakis-and Tetrakis(trifluoromethyl)cyclopentadiene andits Derivatives. Book of Abstracts: 20th International Symposium on Flluorine Chemistry 2012; Kyoto; July 22-27. 2012. Kyoto, P-71−P-71.
1.1.
2011
Lipping, L.; Kütt, A.; Kaupmees, K.; Koppel, I.; Burk, P.; Leito, I.; Koppel, I. A. (2011). Acidity of Anilines: Calculations vs Experiment. Journal of Physical Chemistry A, 115, 10335−10344.10.1021/jp204064q.
1.1.
2011
Trummal, A.; Rummel, A.; Lippmaa, E.; Koppel, I.; Koppel, I.A. (2011). Calculations of pKa of Superacids in 1,2-Dichloroethane. Journal of Physical Chemistry A, 115, 6641−6645.
5.2.
2011
Leito, I.; Kütt, A.; Rodima, T.; Lipping, L.; Kaljurand, I.; Saame, J.; Koppel, I.; Koppel, I.A. (2011). Design and Acidity Measurements of Superacidic Molecules. Book of Abstracts ESOR XIII: The 13th European Symposium on Organic Reactivity,Tartu,Estonia,11-16 September,2011;invited lecture. IL3−IL3.
5.2.
2011
Koppel, I.A.; Kütt, A.; Leito, I.; Koppel, I.; Rodima, T.; Kaljurand, I; Saame, J; Kolomeitsev, A.A. (2011). Superbasicity of Neutral Molecules-Quo Vadis Plenary lecture. Book of Abstracts ESOR: The 13th European Symposium on Organic Reactivity Tartu,Estonia,11-16 September 2011. Tartu, O19−O19.
5.2.
2011
Trummal, A.; Rummel, A.; Lippmaa, E.; Koppel, I.; Koppel, I.A. (2011). Calculation of pKa of Superacids in 1,2-Dichloroethane. Abstracts of Papers: Ninth triennial congress of the World Association of Theoretical and Computational Chemists(WATOC),Santiago de Compostela,Spain;July 17-22,2011. Spain,Santiago de Compostela, 094−094.
5.2.
2011
Kütt, A.; Rodima, T.; Trummal, A.; Saame, J.; Kaljurand, I.; Koppel, I.A.; Yagupolskii, Y.I.; Leito, I. (2011). Acidities of Superacids in 1,2-Dichloroethane. Book of Abstracts ESOR XIII: The 13th European Symposium on Organic Reactivity,Tartu,Estonia,11-16 September,2011. Toim. Burk, Peeter. Tartu , P18−P18.
1.1.
2010
Lipping, L.; Koppel, I.; Koppel, I. A.; Kolomeitsev, A.; Röschenthaler, G.-V.; Leito, I. (2010). Polytrifluoromethylation versus Polyfluorination of the Isomers of Kekule Benzene and Phenol: A Theoretical Study. Journal of Organic Chemistry, 75 (19), 6436−6444.10.1021/jo101061u.
1.1.
2009
Leito, Ivo; Raamat, Elin; Kütt, Agnes; Saame, Jaan; Kipper, Karin; Koppel, Ilmar A.; Koppel, Ivar; Zhang, Min; Mishima, Masaaki; Yagupolskii, Lev M.; Garlyauskayte, Romute Yu.; Filatov, Andrey A. (2009). Revision of the Gas-Phase Acidity Scale below 300 kcal mol-1. Journal of Physical Chemistry A, 113 (29), 8421−8424.10.1021/jp903780k.
1.1.
2009
Lipping, L.; Leito, I.; Koppel, I.; Koppel, I.A. (2009). Gas-Phase Brønsted Superacidity of Some Derivatives of Monocarba-closo-Borates: a Computational Study. Journal of Physical Chemistry A, 113 (46), 12972−12978.10.1021/jp905449k.
1.1.
2009
Kütt, A.; Koppel, I.; Koppel, I. A.; Leito, I. (2009). Boratabenzene Anions C5B(CN)6- and C5B(CF3)6- and the Superacidic Properties of their Conjugate Acids. ChemPhysChem, 10 (3), 499−502.10.1002/cphc.200800305.
1.1.
2009
Guerrero, A.; Herrero, R.; Davalos, J.Z.; Koppel, I.; Abboud, J.-L.M.; Chana, A.; Koppel, I.A. (2009). Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C-in the Gas Phase. An experimental (FT-ICR) and Computational Study. Journal of Physical Chemistry A, 113 (23), 6422−6429.
5.2.
2009
Leito, I.;Raamat, E.;Kütt, A.;Saame, J.;Kipper, K.;Koppel, I.A.;Koppel, I.;Zhang, M.;Mishima, M. (2009). Revision of the Gas-Phase Acidity of Strong Acids. Book of Abstracts: 19th International Symposium on Fluorine Chemistry,Jackson Hole,Wyoming,USA,August 23-28,2009.
5.2.
2009
Lipping, L.;Leito, I.;Koppel, I.;Koppel, I.A. (2009). The gas-phase Superacidity of Derivatives of MonocarbaCloco-Borates:a Computational Study. Book of Abstracts: 19th International Symposium on Fluorine Chemistry,Jackson Hole,Wyoming,USA,August 23-28,2009.
5.2.
2009
Lipping, L.; Leito, I.; Koppel, I.; Koppel, I.A. (2009). The Quest for the Strongest Neutral Brönsted Acid:a DFT and G3(MP2) Study. Book of Abstracts: The 12th KISPOC Symposium; Fukuoka, Japan; December 15-18 2009. Fukuoka,Japan, 29−29.
1.1.
2008
Eckert-Maksić, M.; Glasovac, Z.; Trošelj, P.; Kütt, A.; Rodima, T.; Koppel, I.; Koppel, I. A. (2008). Basicity of Guanidines with Heteroalkyl Side Chains in Acetonitrile. European Journal of Organic Chemistry, 30, 5176−5184.10.1002/ejoc.200800673.
1.1.
2008
Burk, P.; Koppel, I.; Trummal, A.; Koppel, I.A. (2008). Feasibility of Spontaneous Gas-phase Proton Transfer Between Neutral Brönsted Acida and Bases. Journal of Physical Organic Chemistry, 21, 571−574.10.1002/poc.1322.
1.1.
2008
Kütt, A.; Movchun, V.; Rodima, T.; Dansauer, T.; Rusanov, E.B.; Leito, I.; Kaljurand, I.; Koppel, J.; Pihl, V.; Koppel, I; Ovsjannikov, G.; Toom, L.; Mishima, M.; Medebielle, M.; Lork, E.; Röschenthaler, G.-V.; Koppel, I.A.; Kolomeitsev, A.A. (2008). Pentakis(trifluoromethyl)phenyl, a Sterically Crowded and Electron-withdrawing Group: Synthesis and Acidity of Pentakis(trifluoromethyl)benzene, -toluene, -phenol, and aniline. Journal of Organic Chemistry, 73 (7), 2607−2620.
5.2.
2008
Kütt, A.; Leito, I.; Koppel, I.A.; Röschenthaler, G.-V.; Kolomeitsev, A.A. (2008). Synthesis,characterization and acidity of pentakis(trifluoromethyl)phenyl derivatives. 13.deutscher fluortag and 7th regular German-Russian-Ukrainian symposium on fluorine chemistry;Scmitrten Germany; Sept.29-Oct.2.2008. 1.
1.1.
2007
Rõõm, E.-I.; Kütt, A.; Kaljurand, I.; Koppel, I.; Leito, I.; Koppel, I.A.; Mishima, M.; Goto, K.; Miyahara, Y. (2007). Bronsted Basicities of Diamines in the Gas Phase,Acetonitrile,and Tetrahydrofuran. Chemistry - A European Journal, 13 (27), 7631−7643.10.1002/chem.200700097.
1.1.
2007
Kaljurand, I.; Koppel, I.A.; Kütt, A.; Rõõm, E.-I.; Rodima, T.; Koppel, I.; Mishima, M.; Leito, I. (2007). Experimental Gas-Phase Basicity scale of Superbasic Phosphazenes. Journal of Physical Chemistry A, 111 (7), 1245−1250.
5.1.
2007
Leito, I.; Kütt, A.; Kaljurand, I.; Rõõm, E.-I.; Rodima, T.; Koppel, I.A. (2007). Brönsted Acidity of Neutral and Cationic Acids in Nonaqueous Solvents:Recent Developments. Abstracts of Papers: The 233rd American Chemical Society Nartional Meeting; Chicago, IL; USA; March 25-29, 2007. Chicago,IL, INOR1036−INOR1036.
5.1.
2007
Koppel, I.A.; Leito, I.; Koppel, I.; Lipping, L.; Trummal, A.; Burk, P. (2007). Superacidity and Superbasicity of Neutral Brönsted Acids and Bases: The Limits of Growth. Abstracts of Papers: 233rd American Chemical Society National Meeting; Chicago, IL, USA; March 25-29, 2007. INOR571−INOR571.
5.2.
2007
Burk, P.;Koppel, I.;Trummal, A.;Koppel, I.A. (2007). Feasibility of the spontaneous proton transfer equilibria between neutral Brönsted acids and bases. Abstracts of Scientific Conference: 30th Estonian Chemistry Days,Tartu,November 16-17,2007. Ed. Rinken, A. Tartu: Tartu Ülikooli Kirjastus, 18−19.
5.2.
2007
Koppel, I.A.;Leito, I.;Koppel, I.;Lipping, L.;Trummal, A.;Burk, P. (2007). Superacidity and superbasicity of neutral Brönsted acids and bases:the principles of design and the limits of growth. Abstracts of Scientific Conference: 30th Estonian Chemistry Days,Tartu,November 16-17,2007. Ed. A.Rinken. Tartu Ülikooli Kirjastus, 56−57.
1.1.
2006
Nummert, V.; Travnikova, O.; Vahur, S.; Leito, I.; Piirsalu, M.; Mäemets, V.; Koppel, I.; Koppel, I.A. (2006). Influence of Substituents on the Infrared Stretching Frequencies of Carbonyl Group in Esters of Benzoic Acid. Journal of Physical Organic Chemistry, 19 (10), 654−663.10.1002/poc.1112.
1.2.
2006
Lipping, Lauri; Koppel, Ilmar; Koppel, Ivar; Leito, Ivo (2006). Some weakly coordinating anions based on carboranes. Proceedings of the Estonian Academy of Sciences. Chemistry, 55 (3), 145−154.
1.1.
2005
Kolomeitsev, AA.; Koppel, IA.; Rodima, T.; Barten, J.; Lork, E.; Roschenthaler, GV.; Kaljurand, I.; Kutt, A.; Koppel, I.; Maemets, V.; Leito, I. (2005). Guanidinophosphazenes: Design, synthesis, and basicity in THF and in the gas phase. Journal of the American Chemical Society, 127 (50), 17656−17666.
1.1.
2004
Abboud, JLM.; Alkorta, L.; Burk, P.; Davalos, JZ.; Quintanilla, E.; Della, EW.; Koppel, MA.; Koppel, W. (2004). The enormous apparent gas-phase acidity of cubylamine. Chemical Physics Letters, 398, 560−563.
1.1.
2003
Abboud, JLM.; Koppel, IA.; Alkorta, I.; Della, EW.; Muller, P.; Davalos, JZ.; Burk, P.; Koppel, I.; Pihl, V.; Quintanilla, E. (2003). Stereoelectronic, strain, and medium effects on the protonation of cubylamine, a janus-like base. Angewandte Chemie-International Edition, 42 (20), 2281−2284.
1.1.
2003
Abboud, JLM.; Koppel, IA.; Davalos, JZ.; Burk, P.; Koppel, I.; Quintanilla, E. (2003). Protonation of cubane in the gas phase: A high-level ab initio and DFT study. Angewandte Chemie-International Edition, 42 (9), 1044.
1.1.
2002
Molder, U.; Pikver, R.; Koppel, I.I.; Burk, P.; Koppel, I.A. (2002). Photoelectron spectra of molecules. Part 12. Vinyl, allyl, and phenyl ethers and sulphides. Journal of Molecular Structure-Theochem, 579, 205−220.
1.1.
2002
Koppel, IA.; Burk, P.; Koppel, I.; Leito, I. (2002). Generalized principle of designing neutral superstrong bronsted acids. Journal of the American Chemical Society, 124 (19), 5594−5600.
1.1.
2001
Koppel, IA.; Koppel, J.; Leito, I.; Koppel, I.; Mishima, M.; Yagupolskii, LM. (2001). The enormous acidifying effect of the supersubstituent =NSO2CF3 on the acidity of derivatives of benzenesulfonamide and toluene-p-sulfonamide in the gas phase and in dimethyl sulfoxide. Journal of the Chemical Society-Perkin Transactions 2, 2, 229−232.
1.1.
2001
Koppel, IA.; Schwesinger, R.; Breuer, T.; Burk, P.; Herodes, K.; Koppel, I.; Leito, I.; Mishima, M. (2001). Intrinsic basicities of phosphorus imines and ylides: A theoretical study. Journal of Physical Chemistry A, 105 (41), 9575−9586.
1.1.
2000
Burk, P.; Koppel, IA.; Koppel, I.; Leito, I.; Travnikova, O. (2000). Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities. Chemical Physics Letters, 323, 482−489.
1.1.
2000
Burk, P.; Koppel, IA.; Koppel, I.; Kurg, R.; Gal, JF.; Maria, PC.; Herreros, M.; Notario, R.; Abboud, JLM.; Anvia, F.; Taft, RW. (2000). Revised and expanded scale of gas-phase lithium cation basicities. An experimental and theoretical study. Journal of Physical Chemistry A, 104 (12), 2824−2833.
1.1.
2000
Koppel, I.A.; Burk, P.; Koppel, I.; Leito, I.; Sonoda, T.; Mishima, M. (2000). Gas-phase acidities of some neutral Bronsted superacids: A DFT and ab initio study. Journal of the American Chemical Society, 122 (21), 5114−5124.
1.1.
1996
Burk, P.; Koppel, IA.; Koppel, I.; Yagupolskii, LM.; Taft, RW. (1996). Superacidity of neutral Bronsted acids in gas phase. Journal of Computational Chemistry, 17 (1), 30−41.
1.1.
1996
Bosch, E.; Roses, M.; Herodes, K.; Koppel, I.; Leito, I.; Koppel, I.; Taal, V. (1996). Solute-solvent and solvent-solvent interactions in binary solvent mixtures .2. Effect of temperature on the E(T)(30) polarity parameter of dipolar hydrogen bond acceptor-hydrogen bond donor mixtures. Journal of Physical Organic Chemistry, 9 (6), 403−410.
1.1.
1995
Vlasov, VM.; Koppel, IA.; Burk, P.; Koppel, I. (1995). Quantitative description of acidity of xoh compounds in the gas-phase and dimethyl-sulfoxide with use of homo energies of xo(-) anions. Journal of Physical Organic Chemistry, 8 (5), 364−370.
1.1.
1993
Koppel, I.; Koppel, J.; Koppel, I.; Leito, I.; Pihl, V.; Wallin, A.; Grehn, L.; Ragnarsson, U. (1993). Acidity of benzoylcarbamates in dimethyl-sulfoxide - confirmation of mixed n/o alkylation in the mitsunobu reaction. Journal of the Chemical Society-Perkin Transactions 2, 4, 655−658.
1.1.
1993
Burk, P.; Herodes, K.; Koppel, I.; Koppel, I. (1993). Critical test of pm3-calculated proton affinities. International Journal of Quantum Chemistry, 633−641.
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