THEORETICAL-STUDIES ON NUCLEOPHILIC VINYLIC FLUORIDE SUBSTITUTION

Authors
TANG TH FU XY
Citation
Th. Tang et Xy. Fu, THEORETICAL-STUDIES ON NUCLEOPHILIC VINYLIC FLUORIDE SUBSTITUTION, Journal of molecular structure. Theochem, 392, 1997, pp. 153-167
Citations number
38
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
392
Year of publication
1997
Pages
153 - 167
Database
ISI
SICI code
0166-1280(1997)392:<153:TONVFS>2.0.ZU;2-Y
Abstract
The reaction of vinyl fluoride with CN- has been studied by using the DFT B3YLP/6-31 + G(d) method. Topological features of the electron den sity distribution p(r) and the analysis of the Laplacian concentration -del(2)p(r) have also been utilized for describing this reaction. The results show that this nucleophilic substitution is mainly of rr atta ck with a barrier height of 14.8 kcal mol(-1) which is 17.91 kcal mol( -1) more favourable than the sigma attack. (C) 1997 Elsevier Science B .V.