Журнал

Том 56

№7, 2015

Структура органических соединений: расчёты и эксперименты

Содержание

К списку номеров

Теория строения молекул и химической связи

стр.1293

Т.И. Маджидов, А.В. Бодров, Т.Р. Гимадиев, Р.И. Нугманов, И.С. Антипин, А.А. Варнек

Соотношение «структура–реакционная способность» в реакциях бимолекулярного элиминирования с использованием подхода конденсированных графов реакций

Ключевые слова: бимолекулярное элиминирование, константа скорости реакции, конденсированный граф реакции, хемоинформатика, дескрипторы реакции, дескрипторы растворителя

стр.1301

S. Mandal, G. Das

Gas phase conformational behavior of selenomethionine: A computational elucidation

Ключевые слова: ab initio calculations, selenomethionine conformers, vibrational frequency, HOMO–LUMO energy gap, intramolecular H-bonds

стр.1312

A.V. Shelke, N.N. Karade, P.Kr. Dutta, S.P. Bahekar, H.S. Chandak

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate

Ключевые слова: thiazolo[3, 2-a]pyrimidine, single crystal X-ray diffraction (SCXRD), DFT calculation, Hirshfeld surface analysis

стр.1318

S.A. Beyramabadi, A. Morsali, M. Pordel, H. Chegini, M. Khashi, I. Ahmadi, M. Poorzaki

Tautomerization of the pyrido[2',1':2,3]imidazo [4,5-b]quinoline-12-ylcyanide: A DFT study

Ключевые слова: DFT, PCM, intramolecular proton transfer, AIM analysis, tautomerization

стр.1327

P. Wu

Theoretical study of the mechanism generating azomethine ylide from formaldehyde and glycine

Ключевые слова: azomethine ylide, B3LYP/6-311++G(d, p), formaldehyde, glycine

стр.1332

J. Tong, J. Chang, L. Liu, M. Bai

QSAR study of peptide drugs by 3D-HoVAIF

Ключевые слова: peptide drugs, 3D-HoVAIF, QSAR, MLR, rm2

стр.1339

Y. Gülseven Sidir, İ. Sidir, F. Demiray

Structural and electronic properties of heptachlor

Ключевые слова: heptachlor, density of state, hyperpolarizability, NBO analysis, DFT, ESP

стр.1354

M. Samadizadeh, S.S. Gorgani

Design of a new dihedral–angle–controlled molecular scissors: A DFT investigation

Ключевые слова: molecular scissors, photoisomerization, DFT, azobenzene, stilbene, open–close motion

стр.1359

Z. Sadeghian

Theoretical studies on the structural properties of 2,3-bis(furan-2-yl)pyrazino [2,3-f][1,10]phenanthroline

Ключевые слова: 2, 3-bis(furan-2-yl)pyrazino[2, 3-f] [1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

стр.1363

A.H. Moussa, M. Shalaby, H. Talaat, S. Sedik El-Wallid, M.T. El-Din Kamal

Quantum dynamical study of heavy-light-heavy reactions: Application to (Cl+CH₄→HCl+ CH₃) reaction

Ключевые слова: reaction dynamics, potential surface, normal modes, Cl + CH4→ HCl + CH3 reaction

Исследование строения молекул физическими методами

стр.1369

Y. Umar, J. Tijani

Density functional theory study of the rotational barriers, conformational preference, and vibrational spectra of 2-formylfuran and 3-formylfuran

Ключевые слова: density functional theory, rotational barrier, vibrational wavenumber, conformational preference, infrared spectra, geometry optimization, solvent effect, formylfuran, furan carbaxaldehyde, polarizable continuum model

стр.1377

Q.Z. Liu, Y. Wang, L. Qiu, T.F. Wang, S.N. Luo, H.L. Yuan, J.G. Lin

Theoretical studies on the structural, spectroscopic, thermodynamic, and electronic properties of zoledronic acid

Ключевые слова: zoledronic acid, different conformations, spectroscopic properties, thermodynamic properties, electronic characteristics

стр.1389

S. Chandrasekaran, I.V. Muthu, V. Enoch

Host–guest association of morin with β-CD and C-hexylpyrogallol[4]arene: Structure of the complexes and the effect of pH

Ключевые слова: host–guest complex, morin, β-cyclodextrin, C-hexylpyrogallol[4]arene, fluorescence spectroscopy

стр.1398

S.K. Amini

Assignment of the absolute configuration of fischerin by computed NMR chemical shifts

Ключевые слова: configuration, NMR, computational, fischerin, ab initio

стр.1405

H. Saraçoğlu, Ö. Ekici

Spectroscopic characterization, X-ray structure and DFT studies on 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine

Ключевые слова: synthesis, thiazole, computational chemistry, X-ray structure determination, NMR spectroscopy, nonlinear optic properties

стр.1415

M. Köse, G. Ceyhan, S.A. Güngör, S. Purtaş, V. McKee

Structural characterisation and photoluminescence of a pyridine-diimine compound

Ключевые слова: Schiff base, X-ray diffraction, π-π interactions, photoluminescence

Кристаллохимия

стр.1422

Г.С. Хайбуллина, В.В. Кузнецов, Е.С. Мещерякова, Т.В. Тюмкина, Л.М. Халилов

Молекулярная структура и конформационная предпочтительность 2-метил-5-нитро-5-бром-1,3,2-диоксаборинана и его комплекса с пиридином

Ключевые слова: 2-метил-1, 3, 2-диоксаборинан, координационная связь B–N, пиридиновый комплекс, молекулярная структура, конформер

стр.1428

З.Г. Алиев, А.Г. Корепин, Т.К. Гончаров, В.А. Гаранин, С.М. Алдошин

Кристаллическое строение и чувствительность к механическим воздействиям 1,7-дифтор-1,1,3,5,7,7-гексанитро-3,5-диазагептана

Ключевые слова: С-фторсодержащие взрывчатые вещества, 1, 7-дифтор-1, 1, 3, 5, 7, 7-гексанитро-3, 5-диазагептан, рентгеноструктурный анализ, чувствительность к механическим воздействиям, взрывчатые свойства

стр.1433

M. Boulakoud, K. Toubal, S. Yahiaoui, A. Chouaih, G. Chita, A. Djafri, F. Hamzaoui

Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N'(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods

Ключевые слова: synthesis, structure, X-ray diffraction, thiazolidin-4-one, theoretical calculations, organic compounds

стр.1439

A. Sharma, S. Obrai, R. Kumar, A. Kaur, M.S. Hundal

Conformational and configurational diversity of solvent inclusion complexes of some calix[4]pyrroles and their anion recognition properties

Ключевые слова: recrystallization, configuration diversity, crystal structure, solvent inclusion complexes, anion recognition, 1H NMR titration

стр.1449

P.P.S. Kumar, P.A. Suchetan, S. Sreenivasa, S. Naveen, N.K. Lokanath, D.B.A. Kumar

Molecular and crystal structures of two 1,2,4-benzothiadiazine derivatives

Ключевые слова: 1, 2, 4-benzothiadiazines, IR spectroscopy, X-ray analysis, N—H…O hydrogen bonds, N—H…Br interactions, N—H…N interactions, C—H…O interactions, π…π stacking

стр.1457

Anitha Sankaraperumal, A. Nityananda Shetty, J. Karthikeyan

Structural characterization and nonlinear optical properties of 1-phenyl-3-(4-bis(2-chloroethyl)aminophenyl)-2-propen-1-one

Ключевые слова: y, crystal structure

Краткие сообщения

стр.1463

A.D. Khalaji, K. Fejfarova, M. Dušek

Crystal structures of novel bis-NO-acyclic Schiff base compounds

Ключевые слова: Schiff base, characterized, single crystal, monoclinic

стр.1467

A.D. Khalaji, S.H. Ghoran, M. Pojarová, M. Dušek

Characterization and crystal structures of new Schiff base macrocyclic compounds

Ключевые слова: synthesis, macrocyclic Schiff base, single crystal structure analysis, spectroscopy

стр.1471

П.А. Слепухин, Л.Н. Баженова, Е.Б. Летова, В.И. Филякова

Рентгеноструктурное исследование 2-морфолино-5-трифторметил-1,3,4-тиадиазола

Ключевые слова: 2-морфолино-5-трифторметил-1, 3, 4-тиадиазол, стандартный образец, рентгеноструктурный анализ

стр.1473

Н.Ф. Кириллов, Е.А. Никифорова, М.В. Дмитриев

Строение этил E-6-бром-4-[1-(метоксикарбонил)циклобутил]-2-оксохроман-3-карбоксилата

Ключевые слова: синтез, рентгеноструктурный анализ, реакция Реформатского, этил оксохроманкарбоксилат, метил бромциклобутанкарбоксилат

стр.1476

Z.-X. Liu

Structures and antimicrobial activity of fluoro- and hydroxy-substituted thiocarboxyhydrazones

Ключевые слова: synthesis, thiocarboxyhydrazones, antimicrobial activity, crystal structure, hydrogen bonding

стр.1481

Y.-L. Dong, C. Li, X.-F. Meng, X. Zhou, J.-J. Ma

Сharacterization and crystal structures of 5-bromo-2-methoxy-4-(p-tolyliminomethyl)phenol and 2-bromo-6-[(6-methylpyridin-2-ylimino)methyl]phenol

Ключевые слова: synthesis, Schiff base, crystal structure, X-ray diffraction, hydrogen bonding, π···π interaction

стр.1486

F.N.-F. How, N. Jamaluddin, S.N. Abdul Halim, V.S. Lee

Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl) methylidene]amino}urea

Ключевые слова: carbohydrazide, urea derivatives, sulfur based molecule, hydrogen interaction, tautomeric transition

стр.1496

K. Avasthi, Ruchir Kant, S. Aswal, A.K. Tewari, U. Yadav, U.D. Misra, P.R. Maulik

An unusual conformational change in the folded trimethylene/Leonard linker pyrazolo[3,4-d]pyrimidine analogue of the theophylline compound due to structural changes

Ключевые слова: propylene linker, arene interaction, single crystal X-ray diffraction studies

стр.1496

N. Ullah, M. Altaf, M. Mansha, A.O. Ba-Salem

Crystal structures of dual dopamine D₂ and serotonin 5-HT_1A active arylpiperidinyl-2(1H)-3,4-dihydroquinolinones

Ключевые слова: arylpiperidinyl-2(1H)-3, 4-dihydroquinolinones, 5-HT1A receptor, D2 receptor, schizophrenia, adoprazine

стр.1500

А.В. Ермолаев, М.А. Шестопалов, Н.В. Куратьева, Ю.В. Миронов

Кристаллическая структура транс-[ReO₂(3,5-lut)₄]I₃

Ключевые слова: комплекс диоксорения(V), 3, 5-лутидин, кристаллическая структура

Подать статью

STRUCTURE OF ORGANIC COMPOUNDS: CALCULATIONS AND EXPERIMENTS
Theory of molecular structure and chemical bonding
Madzhidov T.I., Bodrov A.V., Gimadiev T.R., Nugmanov R.I., Antipin I.S., Varnek A.A. Structure—reactivity relationship in bimolecular elimination reactions based on the reaction condensed graph approach	1293
Mandal S., Das G. Gas phase conformational behavior of selenomethionine: A computational elucidation	1301
Shelke A.V., Karade N.N., Dutta P.Kr., Bahekar S.P., Chandak H.S. Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate	1312
Beyramabadi S.A., Morsali A., Pordel M., Chegini H., Khashi M., Ahmadi I., Poorzaki M. Tautomerization of the pyrido[2',1':2,3]imidazo [4,5-b]quinoline-12-ylcyanide: A DFT study	1318
Wu P. Theoretical study of the mechanism generating azomethine ylide from formaldehyde and glycine	1327
Tong J., Chang J., Liu S., Bai M. QSAR study of peptide drugs by 3D-HoVAIF	1332
Gülseven Sidir Y., Sidir İ., Demiray F. Structural and electronic properties of heptachlor	1339
Samadizadeh M., Gorgani S.S. Design of a new dihedral–angle–controlled molecular scissors: A DFT investigation	1354
Sadeghian Z. Theoretical studies on the structural properties of 2,3-bis(furan-2-yl)pyrazino [2,3-f][1,10]phenanthroline	1359
Moussa A.H., Shalaby M., Talaat H., El-Wallid Sedik S., El-Din Kamal M.T. Quantum dynamical study of heavy-light-heavy reactions: Application to (Cl+CH₄→HCl+ CH₃) reaction	1363
Study of the structure of molecules by physical methods
Umar Y., Tijani J. Density functional theory study of the rotational barriers, conformational preference, and vibrational spectra of 2-formylfuran and 3-formylfuran	1369
Liu Q.Z., Wang Y., Qiu L., Wang T.F., Luo S.N., Yuan H.L., Lin J.G. Theoretical studies on the structural, spectroscopic, thermodynamic, and electronic properties of zoledronic acid	1377
Chandrasekaran S., Muthu I.V., Enoch V. Host–guest association of morin with β-CD and C-hexylpyrogallol[4]arene: Structure of the complexes and the effect of pH	1389
Amini S.K. Assignment of the absolute configuration of fischerin by computed NMR chemical shifts	1398
Saraçoğlu H., Ekici Ö. Spectroscopic characterization, X-ray structure and DFT studies on 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine	1405
Köse M., Ceyhan G., Güngör S.A., Purtaşs S., McKee V. Structural characterisation and photoluminescence of a pyridine-diimine compound	1415
Crystal chemistry
Khaibullina G.S., Kuznetsov V.V., Mesheryakova E.S., Tumkina T.V., Khalilov L.M. Molecular structure and conformational preference of 2-methyl-5-nitro-5-brom-1,3,2-dioxaborinane and its complex with pyridine	1422
Aliev Z.G., Korepin A.G., Goncharov T.K., Garanin V.A., Aldoshin S.M. Crystal structure and sensitivity to mechanical effects of 1,7-difluoro-1,1,3,5,7,7-hexanitro-3,5-diazaheptane	1428
Boulakoud M., Toubal K., Yahiaoui S., Chouaih A., Chita G., Djafri A., Hamzaoui F. Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N'(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods	1433
Sharma A., Obrai S., Kumar R., Kaur A., Hundal M.S. Conformational and configurational diversity of solvent inclusion complexes of some calix[4]pyrroles and their anion recognition properties	1439
Kumar P.P.S., Suchetan P.A., Sreenivasa S., Naveen S., Lokanath N.K., Kumar D.B.A. Molecular and crystal structures of two 1,2,4-benzothiadiazine derivatives	1449
Sankaraperumal Anitha, Shetty A.N., Karthikeyan J. Structural characterization and nonlinear optical properties of 1-phenyl-3-(4-bis(2-chloroethyl)aminophenyl)-2-propen-1-one	1457
Brief communications
Khalaji A.D., Fejfarova K., Dušek M. Crystal structures of novel bis-NO-acyclic Schiff base compounds	1463
Khalaji A.D., Hafez Ghoran S., Pojarová M., Dušek M. Characterization, and crystal structures of new Schiff base macrocyclic compounds	1467
Slepukhin P.A., Bazhenova L.N., Letova E.B., Filyakova V.I. X-ray crystallographic study of 2-morpholino-5-trifluoromethyl-1,3,4-thiadiazole	1471
Kirillov N.F., Nikiforova E.A., Dmitriev M.V. Structure of ethyl E-6-bromo-4[1-(methoxycarbonyl)cyclobutyl]-2-oxochroman-3-carboxylate	1473
Liu Z.-X. Structures and antimicrobial activity of fluoro- and hydroxy-substituted thiocarboxyhydrazones	1476
Dong Y.-L., Li C., Meng X.-F., Zhou X., Ma J.-J. Сharacterization and crystal structures of 5-bromo-2-methoxy-4-(p-tolyliminomethyl)phenol and 2-bromo-6-[(6-methylpyridin-2-ylimino)methyl]phenol	1481
How F.N.-F., Jamaluddin N., Abdul Halim S.N., Lee V.S. Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl) methylidene]amino}urea	1486
Avasthi K., Ruchir Kant, Aswal S., Tewari A.K., Yadav U., Misra U.D., Maulik P.R. An unusual conformational change in the folded trimethylene/Leonard linker pyrazolo[3,4-d]pyrimidine analogue of the theophylline compound due to structural changes	1492
Ullah N., Altaf M., Mansha M., Ba-Salem A.O. Crystal structures of dual dopamine D2 and serotonin 5-HT_1A active arylpiperidinyl-2(1H)-3,4-dihydroquinolinones	1496
Ermolaev A.V., Shestopalov M.A., Kuratieva N.V., Mironov Y.V. Crystal structure of trans-[ReO₂(3,5-lut)₄]I₃	1500