Artículos de revistas
Particularly Strong C-h Center Dot Center Dot Center Dot Pi Interactions Between Benzene And All-cis 1,2,3,4,5,6-hexafluorocyclohexane
Registro en:
Particularly Strong C-h Center Dot Center Dot Center Dot Pi Interactions Between Benzene And All-cis 1,2,3,4,5,6-hexafluorocyclohexane. Royal Soc Chemistry, v. 17, p. 29475-29478 2015.
1463-9076
WOS:000364639700003
10.1039/c5cp04537a
Autor
Cormanich
Rodrigo A.; Keddie
Neil S.; Rittner
Roberto; O'Hagan
David; Buehl
Michael
Institución
Resumen
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) We present the first high-level ab initio benchmark study of the interaction energy between fluorocyclohexanes and benzene. These compounds form CH center dot center dot center dot pi interactions with aromatic solvents which causes notable shielding of the axial cyclohexane protons. For the recently synthesised all-cis 1,2,3,4,5,6-hexafluorocyclohexane the interaction energy with benzene amounts to -7.9 kcal mol(-1) and -6.4 kcal mol(-1) at the MP2 and SCS-MP2 levels, respectively (extrapolated to the complete basis set limit), which according to dispersion-corrected density functional calculations, is largely due to dispersion. 17 44
29475 29478 Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Royal Society Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) FAPESP [2011/01170-1, 2014/25903-6]