FT-IR and FT-Raman Spectra of Five Polymorphs of Chlorpropamide. Experimental Study and ab initio Calculations | Sciact - CRIS-система Института катализа

FT-IR and FT-Raman Spectra of Five Polymorphs of Chlorpropamide. Experimental Study and ab initio Calculations Научная публикация

Журнал

Journal of Molecular Structure
ISSN: 0022-2860

Вых. Данные

Год: 2008, Том: 891, Номер: 1-3, Страницы: 75-86 Страниц : 12 DOI: 10.1016/j.molstruc.2008.03.006

Ключевые слова

Ab initio calculations, Chlorpropamide, Hydrogen bonds, Molecular conformations, Polymorphism, Vibrational spectroscopy

Авторы

Chesalov Yu.A. ^1,2 , Baltakhinov V.P. ^1,2 , Drebushchak T.N. ^1,3 , Boldyreva E.V. ^1,3 , Chukanov N.V. ^1,4 , Drebushchak V.A. ^1,5

Организации

1	Novosibirsk State University, REC-008, Pirogova, 2, Novosibirsk 630090, Russian Federation
2	Boreskov Institute of Catalysis SB RAS, Lavrent’eva, 5, Novosibirsk 630090, Russian Federation
3	Institute of Solid State Chemistry SB RAS, Kutateladze, 18, Novosibirsk 630128, Russian Federation
4	Novosibirsk Institute of Organic Chemistry SB RAS, Lavrent’eva, 9, Novosibirsk 630090, Russian Federation
5	Institute of Geology and Mineralogy SB RAS, Koptyuga, 3, Novosibirsk 630090, Russian Federation

Информация о финансировании (8)

1	Российский фонд фундаментальных исследований	05-03-32468
2	Российский фонд фундаментальных исследований	06-03-90573
3	Российский фонд фундаментальных исследований	08-03-00143
4	Сибирское отделение Российской академии наук	49
5	Министерство образования и науки Российской Федерации	2.2.2.3.2007
6	Civilian Research and Development Foundation	NO-008-XI/BG6108
7	Civilian Research and Development Foundation	RUX0-008-NO-06
8	Civilian Research and Development Foundation	Y3-C-08-01

IR- and Raman spectra were studied for five polymorphs of chlorpropamide (a, b, c, d and e) (phase purity proved by DSC, X-ray single-crystal and powder diffraction). The equilibrium geometry and the vibrational spectra for different molecular conformations were calculated ab initio (DFT, B3LYP approximation). The assignment of the vibrational bands was made on the basis of the theoretical calculations and a comparison of the experimentally measured spectra for the crystalline polymorphs and the melt. The differences in the experimental vibrational spectra of the five chlorpropamide polymorphs were correlated with the X-ray structural data, and shown to be mainly due to the intermolecular interactions effect, and only to a smaller extent – to the conformational changes.

Chesalov Y.A. , Baltakhinov V.P. , Drebushchak T.N. , Boldyreva E.V. , Chukanov N.V. , Drebushchak V.A.
FT-IR and FT-Raman Spectra of Five Polymorphs of Chlorpropamide. Experimental Study and ab initio Calculations
Journal of Molecular Structure. 2008. V.891. N1-3. P.75-86. DOI: 10.1016/j.molstruc.2008.03.006 WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	4 янв. 2008 г.
Принята к публикации:	4 мар. 2008 г.
Опубликована online:	17 мар. 2008 г.
Опубликована в печати:	26 нояб. 2008 г.

Web of science:	WOS:000261537800012
Scopus:	2-s2.0-55549105758
РИНЦ:	13578072
Chemical Abstracts:	2008:1372366
Chemical Abstracts (print):	150:77183
OpenAlex:	W2015148810

БД	Цитирований
Web of science	25
Scopus	27
РИНЦ	27
OpenAlex	25