"Estonian Science Foundation Research Grant" project ETF6699
ETF6699 "The study of dissociation and aggregation processes of compounds in low polarity media and gas-phase, the influence of additives on the processes. (1.01.2006−31.12.2009)", Ivari Kaljurand, University of Tartu, University of Tartu, Faculty of Science and Technology (old).
ETF6699
Ainete dissotsiatsiooni- ning agregatsiooniprotsesside uurimine vähepolaarsetes keskkondades ja gaasifaasis ning lisandite mõju nendele protsessidele.
The study of dissociation and aggregation processes of compounds in low polarity media and gas-phase, the influence of additives on the processes.
1.01.2006
31.12.2009
Estonian Science Foundation Research Grant
Field of researchSubfieldCERCS specialtyFrascati Manual specialtyPercent
4. Natural Sciences and Engineering4.11. Chemistry and Chemical Technology 1.3. Chemical sciences (chemistry, other allied subjects)100,0
InstitutionRolePeriod
University of Tartucoordinaator01.01.2006−31.12.2007
University of Tartu, Faculty of Science and Technology (old)coordinaator01.01.2006−31.12.2009
PeriodSum
01.01.2006−31.12.2006180 000,00 EEK (11 504,10 EUR)
01.01.2007−31.12.2007180 000,00 EEK (11 504,10 EUR)
01.01.2008−31.12.2008180 000,00 EEK (11 504,10 EUR)
01.01.2009−31.12.2009172 800,00 EEK (11 043,93 EUR)
45 556,23 EUR
0,00

Käesoleva töö raames uuritakse kasutades erinevaid instrumentaalanalüüsi meetodeid (spektrofotomeetrilised, elektrokeemilised ning massispektromeetrilised) ainete dissotsiatsiooni (happeline, elektrolüütiline) ning agregatsiooni (homo- ning heteroassotsiatsioon, ioon-paardumine jmt) protsesse erinevates vedelates keskkondades ning nende protsesside sõltuvust reaktsioonitingimustest. Nimetatud reaktsioonide uurimine on oluline kuna nende reaktsioonide tundmine aitab mõista, miks ained käituvad teatud keskondades ja teatud tingimustel just nii nagu nad käituvad, valida keemilises sünteesis soovitud tulemuste saamiseks sobivaimad reagendid ning keskkonnatingimused ning disainida uusi sobivate omadustega aineid.
In the present work will be studied dissociation (acidic, electrolytic) and aggregation (homo- and heteroassociation, ion-pairing and other) processes of compounds and the dependences of these reactions from conditions in various liquid media using several methods (spectrophotometrical, electrochemical, massspectrometrical) of instrumental analysis. The study of these reactions is important as the knowing of these helps one to understand, why compounds behave on certain environment and on certain conditions as they do, apply right compound on right place and to design new compounds having desired properties.

Principal investigator (1)

PersonDegreeInstitution and occupationCVPeriod
Ivari KaljurandDoctor's DegreeUniversity of Tartu, Faculty of Physics and Chemistry, Institute of Chemical Physics, Senior Research Fellow (1,00)EST / ENG01.01.2006−31.12.2009

Senior research staff (8)

PersonDegreeInstitution and occupationCVPeriod
Koit HerodesDoctor's DegreeUniversity of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University, Associate Professor (1,00)EST / ENG01.01.2006−31.12.2007
Koit HerodesDoctor's DegreeUniversity of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University, Associate Professor (1,00)EST / ENG07.05.2008−31.12.2009
Karl KaupmeesDoctor's DegreeEST / ENG12.06.2008−31.12.2009
Roman LilleorgMaster's DiplomaEST / ENG01.07.2007−31.12.2009
Mare PiirsaluDoctor's DegreeUniversity of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University, Research Fellow (1,00)EST / ENG01.01.2006−31.12.2009
Eva-Ingrid RõõmDoctor's DegreeEST / ENG01.09.2007−31.12.2009
Signe VahurDoctor's Degreekeemik EST / ENG01.01.2008−31.12.2009
Martin VilbasteDoctor's DegreeinsenerEST / ENG01.01.2006−31.12.2007
Publications
Publications
Eckert, F.; Leito, I.; Kaljurand, I.; Kütt, A.; Klamt, A.; Diedenhofen, M. (2009). Prediction of acidity in acetonitrile solution with COSMO-RS. Journal of Computational Chemistry, 30 (5), 799−810.dx.doi.org/10.1002/jcc.21103.
Coles, M. P.; Aragón-Sáez, P. J.; Oakley, S. H.; Hitchcock, P. B.; Davidson, M. G.; Maksić, Z. B.; Vianello, R.; Leito, I.; Kaljurand, I.; Apperley, D. C. (2009). Superbasicity of a Bis-guanidino compound with a flexible linker: A theoretical and experimental study. Journal of the American Chemical Society, 131 (46), 16858−16868.10.1021/ja906618g.
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.
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.
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.
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.
Kütt, A.; Leito, I.; Kaljurand, I.; Sooväli, L.; Vlasov, V.M.; Yagupolskii, L.M.; Koppel, I.A. (2006). A Comprehensive Self-Consistent Spectrophotometric Acidity Scale of Neutral Bronsted Acids in Acetonitrile. Journal of Organic Chemistry, 71 (7), 2829−2838.
Sooväli, L.; Kaljurand, I.; Kütt, A.; Leito, I. (2006). Uncertainty estimation in measurement of pKa values in nonaqueous media: A case study on basicity scale in acetonitrile medium. Analytica Chimica Acta, 566 (2), 290−303.
Supervision
Supervision
Roman Lilleorg, Master's Degree, 2009, (sup) Ivari Kaljurand, N,N-dimetüülaniliinide aluselisuse uurimine tetrahüdrofuraanis, atsetonitriilis ja vees (Basicity Study of N,N-Dimetylanilines in Tetrahydrofuran, Acetonitrile and Water), University of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University.
Agnes Kütt, Doctor's Degree, 2008, (sup) Ivo Leito; Ilmar Koppel; Ivari Kaljurand, Studies of Acid-Base Equilibria in non-Aqueous Media, University of Tartu, Faculty of Science and Technology (old), Institute of Chemistry, Tartu University.
Eva-Ingrid Rõõm, Doctor's Degree, 2007, (sup) Ilmar Koppel; Ivo Leito; Ivari Kaljurand, Acid-Base Equilibria in Nonpolar Media, University of Tartu, Faculty of Physics and Chemistry.