The formation and isomerization of 3-amino-2-butenenitrile (diacetonitrile) and its anion, followed by IR spectra, ab initio and DFT force field calculations

Journal of Molecular Structure: THEOCHEM

Volumn 636, Issue 1-3, 2003, Pages 167-183

  Novkova, S I ^a   Georgieva, M K ^a   Binev, Y I ^a   Petkov, Ch Ts ^a   Binev, I G ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

Author keywords

3 Amino 2 butenenitrile (diacetonitrile); Ab initio; Acetonitrile dimerization; Anion; DFT; Force field; Infrared

Indexed keywords

3 AMINO 2 BUTENENITRILE; ACETONITRILE; ANION; DIACETONITRILE; DIMETHYL SULFOXIDE; NITRILE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DIMERIZATION; ENERGY; FORCE; INFRARED SPECTROSCOPY; ISOMERISM; REACTION ANALYSIS; SYNTHESIS;

EID: 0142042416     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00510-4     Document Type: Article

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