FT-IR and FT-Raman Spectra of Five Polymorphs of Chlorpropamide. Experimental Study and ab initio Calculations
Science article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Original
|
| 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
|
08-03-00143
|
|
2
|
Civilian Research and Development Foundation
|
RUX0-008-NO-06
|
|
3
|
Russian Foundation for Basic Research
|
05-03-32468
|
|
4
|
Президиум СО РАН
|
49
|
|
5
|
Civilian Research and Development Foundation
|
NO-008-XI/BG6108
|
|
6
|
Russian Foundation for Basic Research
|
06-03-90573
|
|
7
|
The Ministry of Education and Science of the Russian Federation
|
2.2.2.3.2007
|
|
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.