Premium
Quantum chemical investigations of charge transfer interactions in relation to the electronic theory of cancer. II
Author(s) -
Ball John R.,
Thomson Colin
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010309
Subject(s) - supermolecule , charge (physics) , ab initio , formamide , chemistry , computational chemistry , chemical physics , molecule , quantum chemical , methylglyoxal , elementary charge , quantum , electron , physics , quantum mechanics , organic chemistry , enzyme
The results of ab initio “supermolecule” calculations of the charge transfer between formamide and methylglyoxal, ethylglyoxal, and dimethylglyoxal are compared for several different relative conformations of the constituent molecules. The charge transfer properties of ethylglyoxal were found to be quite different to those of the other two glyoxals.