Modeling a carbonyl group taking into account back-donation effects through the effective group potential method

Authors :: Bessac, Fabienne
Alary, Fabienne
Poteau, Romuald
Heully, Jean-Louis
Daudey, Jean-Pierre
Source :: Journal of Physical Chemistry A. Nov 6, 2003, Vol. 107 Issue 44, 9393-9402
Publication Year :: 2003
Abstract: Quantum chemical calculations are carried out at different levels of theory to verify the validity of an effective group pseudopotential (EGP) for carbonyl. Three pseudocarbonyl groups, extracted from different systems are discussed, and two are produced from the isolated carbonyl molecule and the other from BH3CO.

Subjects :: Quantum chemistry -- Research
Carbonyl compounds -- Research
Chemicals, plastics and rubber industries

Tools