FT-IR and FT-Raman Spectra of Five Polymorphs of Chlorpropamide. Experimental Study and ab initio Calculations | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

Journal

Journal of Molecular Structure
ISSN: 0022-2860

Output data

Year: 2008, Volume: 891, Number: 1-3, Pages: 75-86 Pages count : 12 DOI: 10.1016/j.molstruc.2008.03.006

Tags

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

Authors

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

Affiliations

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

Funding (8)

1	Russian Foundation for Basic Research	05-03-32468
2	Russian Foundation for Basic Research	06-03-90573
3	Russian Foundation for Basic Research	08-03-00143
4	Siberian Branch of the Russian Academy of Sciences	49
5	The Ministry of Education and Science of the Russian Federation	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 ANCAN OpenAlex

Submitted:	Jan 4, 2008
Accepted:	Mar 4, 2008
Published online:	Mar 17, 2008
Published print:	Nov 26, 2008

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

DB	Citing
Web of science	25
Scopus	27
Elibrary	27
OpenAlex	25