Structuredsearch

Tatyana Shubina

Find an error

Name:
Organization: University of Erlangen , Germany
Department:
Title: (PhD)

TOPICS

A Convenient Road to 1-Chloropentacycloundecanes A Joint Experimental and Computational Investigation
Co-reporter:Dmitry I. Sharapa;Alexer V. Gayday;Alena G. Mitlenko;Igor A. Levovskiy;Tatyana E. Shubina
European Journal of Organic Chemistry 2011 Volume 2011( Issue 13) pp:2554-2561
Publication Date(Web):
DOI:10.1002/ejoc.201001731

Abstract

An efficient synthetic strategy to obtain 1-chloro-Cs-trishomocubane and 1-chloro-D3-trishomocubane is described. 1-Chloro-Cs-trishomocubane is synthesized by a regioselective Diels–Alder reaction, and B3PW91/6-31G(d,p) calculations offer a plausible explanation of the reaction mechanism. Surprisingly, 1-chloro-Cs-trishomocubane does not undergo an acid-catalyzed rearrangement to form 1-chloro-D3-trishomocubane and was obtained by chlorosulfation of Cookson's diketone. A possible mechanism of the reaction involving the formation of Cs- and D3-trishomocubane nonclassical cations was proposed on the basis of a mechanistic [B3PW91/6-31G(d,p) and MP2/cc-pVDZ] study.

Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase
Co-reporter:Igor A. Levandovskiy;Tatyana E. Shubina;Andrey A. Fokin
Journal of Molecular Modeling 2010 Volume 16( Issue 3) pp:513-522
Publication Date(Web):2010 March
DOI:10.1007/s00894-009-0568-0
The chromatographic behaviour of α- and β- alkylnaphthyl ketones at different temperatures on the silver-loaded stationary phase is described based on the QSRR model. Complexation via an oxygen atom is favoured over the interaction through the aromatic fragment. The QSRR model and DFT/MP2 studies suggest that retention times of alkylnaphthyl ketones on silver-containing stationary phases are determined primarily by the dipole moment, length of the alkyl substituent and concentration of modifier in the mobile phase.
CAS:1373556-08-1
4H,8H,12H-Benzo[1,9]quinolizino[3,4,5,6,7-defg]acridine-4,8,12-trione, 2,6,10-triiodo-
4H,8H,12H-Benzo[1,9]quinolizino[3,4,5,6,7-defg]acridine-4,8,12-trione, 2,6,10-triiodo-
CAS:1169703-57-4
4H,8H,12H-Benzo[1,9]quinolizino[3,4,5,6,7-defg]acridine-4,8,12-trione, 2,6,10-triiodo-
L-Norvaline, N-(4-methoxyphenyl)-4-oxo-, ethyl ester
L-Norvaline, N-(4-methoxyphenyl)-4-oxo-, ethyl ester
CAS:409113-01-5
L-Norvaline, N-(4-methoxyphenyl)-4-oxo-, ethyl ester
3,5-DITERT-BUTYL-1H-1,2,4-TRIPHOSPHOLE;TRIPHENYLTIN
3,5-DITERT-BUTYL-1H-1,2,4-TRIPHOSPHOLE;TRIPHENYLTIN
CAS:254760-59-3
3,5-DITERT-BUTYL-1H-1,2,4-TRIPHOSPHOLE;TRIPHENYLTIN
CAS:179101-36-1
4H-Thiopyran-4-one,3-acetyltetrahydro-
4H-Thiopyran-4-one,3-acetyltetrahydro-
CAS:144535-06-8
4H-Thiopyran-4-one,3-acetyltetrahydro-
1,2-Dihydro[60]fullerene
1,2-Dihydro[60]fullerene
CAS:142482-13-1
1,2-Dihydro[60]fullerene
CAS:142457-35-0
CAS:120329-58-0
Acetic acid, [(4-methoxyphenyl)imino]-, ethyl ester
Acetic acid, [(4-methoxyphenyl)imino]-, ethyl ester
CAS:115276-75-0
Acetic acid, [(4-methoxyphenyl)imino]-, ethyl ester