TITLE

Influence of molecular structure on the C-N bond strength in the nitroalkane series: II. Nitroethane, fluoronitroethanes, chloronitroethanes, and fluorochloronitroethanes

AUTHOR(S)
Khrapkovskii, G.; Chachkov, D.; Shamov, A.
PUB. DATE
November 2004
SOURCE
Russian Journal of General Chemistry;Nov2004, Vol. 74 Issue 11, p1708
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The equilibrium geometric parameters, enthalpies of formation of molecular and radical species, and dissociation energies of the C-N bond at 0 and 298 K were determined by the B3LYP density functional method for nitroethane, fluoronitroethanes, chloronitroethanes, and mixed fluorochloronitroethanes. Trends in variation of the geometric and electronic parameters of the molecules, enthalpies of formation, and dissociation energies were discussed.
ACCESSION #
16635328

 

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