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Ab initio supermolecule study of charge transfer in the glyoxal–formamide and in the H 2 S–formamide systems
Author(s) -
Otto Peter,
Suhai Sándor,
Ladik János
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120740
Subject(s) - supermolecule , formamide , ab initio , chemistry , glyoxal , acceptor , mulliken population analysis , intermolecular force , computational chemistry , electron acceptor , ab initio quantum chemistry methods , charge (physics) , population , crystallography , photochemistry , molecule , density functional theory , physics , organic chemistry , quantum mechanics , demography , sociology
Ab initio supermolecule calculations have been performed for the glyoxal–formamide and for the H 2 S–formamide charge transfer complexes in their ground states. According to the results obtained with Mulliken's population analysis, glyoxal acts always as an electron acceptor against formamide which we have used as model compound for a peptide group. The results indicate also that the amount of transferred charge depends strongly on the intermolecular distance and on the relative orientation of the molecular planes. On the other hand we have found that H 2 S against our expectation acts at most relative geometrical positions as an electron acceptor with respect to formamidc.