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Please use this identifier to cite or link to this item: https://elib.bsu.by/handle/123456789/266096
Title: Modeling of structures and calculation of IR vibrational spectra of N, N-dimethylformamide dimers by density functional theory
Authors: Shundalau, M. B.
Chybirai, P. S.
Komyak, A. I.
Zazhogin, A. P.
Ksenofontov, M. A.
Umreiko, D. S.
Keywords: ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика
Issue Date: 2011
Citation: Journal of Applied Spectroscopy. – 2011. – Vol. 78. – No. 3. – Pp. 326-336.
Abstract: We present results of ab initio and DFT calculations of the structure and IR vibrational spectra of the monomer and dimers of N,N-dimethylformamide (DMF). The calculations were carried out in the B3LYP/cc-pVDZ approximation with subsequent force-field scaling. The calculated characteristics of the vibrational spectra of DMF show satisfactory agreement with experimental values, allowing them to be used in spectral and structural analysis.
URI: https://elib.bsu.by/handle/123456789/266096
Appears in Collections:Кафедра физической оптики и прикладной информатики (статьи)

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