Ab initio, DFT and experimental studies on the IR spectra and structure of propanedinitrile (malononitrile) and its carbanion

Autor:	I.G. Binev, J. A. Tsenov, Yuri I. Binev, Ivan N. Juchnovski
Rok vydání:	2003
Předmět:	Hydrogen bond Chemistry Ab initio Infrared spectroscopy Condensed Matter Physics Photochemistry Biochemistry Bond order chemistry.chemical_compound Crystallography Molecule Physical and Theoretical Chemistry Rotational–vibrational coupling Malononitrile Carbanion
Zdroj:	Journal of Molecular Structure: THEOCHEM. 625:207-214
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(03)00022-8
Popis:	The structures of propanedinitrile (malononitrile) and its carbanion have been studied by IR spectra, ab initio HF and MP2, and DFT BLYP and B3LYP calculations. In agreement between theory and experiment, the conversion of the malononitrile molecule into the carbanion results in very essential spectral changes: 134 cm −1 (mean value) decrease in the cyano frequencies ν CN , 85 fold (total value) enhancement of the cyano integrated intensities, strong enlargement of the ν CN vibrational coupling, etc. According to the calculations, the C–C bond order increases caused by the same conversion, are 2.5–12 fold stronger, than the corresponding CN bond order decreases. The formation of moderately strong (CH 3 ) 2 SO⋯H 2 C(CN) 2 hydrogen bonds has been found experimentally.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9727403f295222d51313c2b0025734e5 https://doi.org/10.1016/s0166-1280(03)00022-8 Zobrazit plný text záznamu Full Text from ScienceDirect