No. 3 (2014)

2014 No 3 (561) pp. 335–508

Published: 2014-04-18

Editorial

CHEMISTRY OF HETEROCYCLIC COMPOUNDS IN SILICO

О. В. Шишкин

339-340
- PDF (Русский)

Original Papers

THEORETICAL STUDY OF ONE-ELECTRON REDUCTION AND OXIDATION POTENTIALS OF N-HETEROCYCLIC COMPOUNDS

L. K. Sviatenko, L. Gorb, F. C. Hill, D. Leszczynska, J. Leszczynski

341-348
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MOLECULAR STRUCTURE OF 3-AMINO[1,2,4]TRIAZOLO[4,3-a]PYRIMIDIN-5-ONE IN DIFFERENT TAUTOMERIC FORMS: A DFT AND QTAIM STUDY

А. В. Aстахов, В. М. Чернышев

349-356
- PDF (Русский)
A THEORETICAL INVESTIGATION OF THE RELATIVE STABILITY OF ISOMERIC DIHYDROPYRIDINES

O. V. Shishkin, R. I. Zubatyuk, S. M. Desenko, J. Leszczynski

357-366
- Requires Subscription PDF
QUANTUM CHEMICAL INVESTIGATION OF TAUTOMERIC EQUILIBRIA OF FLUORESCEINE DYES IN DMSO

А. В. Лебедь, А. В. Бирюков, Н. О. Мчедлов-Петросян

367-380
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THE ELECTRONIC STRUCTURE OF HETEROANNELATED CYCLOOCTATETRAENES AND THEIR UV-VIS ABSORPTION SPECTRA

Г. В. Барышников, Н. Н. Карауш, Б. Ф. Минаев

381-396
- PDF (Русский)
PHOTO- AND THERMOCHROMIC SPIRANS. 41. QUANTUM CHEMICAL INVESTIGATIONS OF GEOMETRY AND ELECTRONIC STRUCTURE OF 1',3',3'-TRIMETHYL-1,2-DIPHENYLSPIRO[FURO[3,2-f]CHROMENE-7,2'-INDOLINE] IN THE GROUND AND EXCITED STATES

Л. В. Чепелева, А. Д. Рошаль, Б. C. Лукьянов, А. О. Дорошенко, Р. В. Тюрин, М. Б. Лукьянова

397-403
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QUANTUM-CHEMICAL INVESTIGATIONS OF STRUCTURE AND SPECTRAL PROPERTIES OF 2-(3-COUMAROYL)BENZOPYRYLIUM CATIONS

Э. В. Санин, А. И. Новиков, А. Д. Рошаль

404-412
- PDF (Русский)
5-[4-(N,N-DIMETHYLAMINO)PHENYL]-2-(4-PYRIDYL)-1,3-OXAZOLE AS A FLUORESCENT PROBE FOR MONITORING MICROHETEROGENEOUS MEDIA

О. О. Бородин, Р. Ю. Ильяшенко, А. О. Дорошенко

413-423
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CIS/TRANS COORDINATION IN OLEFIN METATHESIS BY STATIC AND MOLECULAR DYNAMIC DFT CALCULATIONS

A. Poater, A. Correa, E. Pump, L. Cavallo

424-430
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QUANTUM-CHEMICAL ANALYSIS OF THE ALGAR–FLYNN–OYAMADA REACTION MECHANISM

И. Э. Сердюк, А. Д. Рошаль, Е. Блажейовски

431-439
- PDF (Русский)
SPECTRAL AND QUANTUM-CHEMICAL STUDY OF ACID-CATALYZED HETEROCYCLIZATION OF S-(2-CHLOROPROP-2-EN-1-YL)ISOTHIURONIUM CHLORIDE WITH ACETYLACETONE

Л. М. Синеговская, В. А. Шагун, Е. П. Леванова, Н. А. Корчевин, И. Б. Розенцвейг, В. И. Смирнов

440-452
- PDF (Русский)
SYNTHESIS AND CONFORMATIONAL ANALYSIS OF [3-(6-CHLOROPYRIDAZIN-3-YL)-3,4-DIHYDROPYRIDAZINO[4,5-b]QUINOXALIN-2(1H)-YL](PHENYL)METHANONE

A. I. Karkhut, K. B. Bolibrukh, S. V. Polovkovych, O. Khoumeri, O. S. Solovyov, T. Terme, P. Vanelle, V. P. Novikov

453-458
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SENSITIVITY OF ³He NMR PARAMETERS TO THE PROXIMITY OF HETEROCYCLIC RINGS. THE HELIUM–FURAN DIMER

M. Nieradka

459-466
- Requires Subscription PDF
SENSITIVITY OF NOBLE GAS NMR PARAMETERS TO THE HETEROCYCLIC RING PROXIMITY. DENSITY FUNCTIONAL THEORY STUDIES OF Ne–FURAN AND Ar–FURAN COMPLEXES

M. Nieradka, T. Kupka

467-475
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A THEORETICAL STRUCTURAL STUDY OF ISONIAZID COMPLEXES WITH THIOTRIAZOLINE

Р. И. Зубатюк, Л. И. Кучеренко, И. А. Мазур, О. В. Хромылева, О. В. Шишкин

476-482
- PDF (Русский)
PREDICTION OF BIOLOGICAL ACTIVITY SPECTRA OF ORGANIC COMPOUNDS USING WEB-RESOURCE PASS ONLINE

Д. А. Филимонов, А. А. Лагунин, Т. А. Глориозова, А. В. Рудик, Д. С. Дружиловский, П. В. Погодин, В. В. Поройков

483-499
- PDF (Русский)

No. 3 (2014)

Editorial

CHEMISTRY OF HETEROCYCLIC COMPOUNDS IN SILICO

Original Papers

THEORETICAL STUDY OF ONE-ELECTRON REDUCTION AND OXIDATION POTENTIALS OF N-HETEROCYCLIC COMPOUNDS

MOLECULAR STRUCTURE OF 3-AMINO[1,2,4]TRIAZOLO[4,3-a]PYRIMIDIN-5-ONE IN DIFFERENT TAUTOMERIC FORMS: A DFT AND QTAIM STUDY

A THEORETICAL INVESTIGATION OF THE RELATIVE STABILITY OF ISOMERIC DIHYDROPYRIDINES

QUANTUM CHEMICAL INVESTIGATION OF TAUTOMERIC EQUILIBRIA OF FLUORESCEINE DYES IN DMSO

THE ELECTRONIC STRUCTURE OF HETEROANNELATED CYCLOOCTATETRAENES AND THEIR UV-VIS ABSORPTION SPECTRA

PHOTO- AND THERMOCHROMIC SPIRANS. 41. QUANTUM CHEMICAL INVESTIGATIONS OF GEOMETRY AND ELECTRONIC STRUCTURE OF 1',3',3'-TRIMETHYL-1,2-DIPHENYLSPIRO[FURO[3,2-f]CHROMENE-7,2'-INDOLINE] IN THE GROUND AND EXCITED STATES

QUANTUM-CHEMICAL INVESTIGATIONS OF STRUCTURE AND SPECTRAL PROPERTIES OF 2-(3-COUMAROYL)BENZOPYRYLIUM CATIONS

5-[4-(N,N-DIMETHYLAMINO)PHENYL]-2-(4-PYRIDYL)-1,3-OXAZOLE AS A FLUORESCENT PROBE FOR MONITORING MICROHETEROGENEOUS MEDIA

CIS/TRANS COORDINATION IN OLEFIN METATHESIS BY STATIC AND MOLECULAR DYNAMIC DFT CALCULATIONS

QUANTUM-CHEMICAL ANALYSIS OF THE ALGAR–FLYNN–OYAMADA REACTION MECHANISM

SPECTRAL AND QUANTUM-CHEMICAL STUDY OF ACID-CATALYZED HETEROCYCLIZATION OF S-(2-CHLOROPROP-2-EN-1-YL)ISOTHIURONIUM CHLORIDE WITH ACETYLACETONE

SYNTHESIS AND CONFORMATIONAL ANALYSIS OF [3-(6-CHLOROPYRIDAZIN-3-YL)-3,4-DIHYDROPYRIDAZINO[4,5-b]QUINOXALIN-2(1H)-YL](PHENYL)METHANONE

SENSITIVITY OF ³He NMR PARAMETERS TO THE PROXIMITY OF HETEROCYCLIC RINGS. THE HELIUM–FURAN DIMER

SENSITIVITY OF NOBLE GAS NMR PARAMETERS TO THE HETEROCYCLIC RING PROXIMITY. DENSITY FUNCTIONAL THEORY STUDIES OF Ne–FURAN AND Ar–FURAN COMPLEXES

A THEORETICAL STRUCTURAL STUDY OF ISONIAZID COMPLEXES WITH THIOTRIAZOLINE

PREDICTION OF BIOLOGICAL ACTIVITY SPECTRA OF ORGANIC COMPOUNDS USING WEB-RESOURCE PASS ONLINE

In memoriam

VORONKOV MIKHAIL GRIGOR'EVICH (12.06.1921-02.10.2014)

ALAN ROY KATRITZKY (AUGUST 18, 1928 – FEBRUARY 10, 2014)

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