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Long‐range charge transfer in donor‐peptide bridge‐acceptor model systems—A theoretical study
Author(s) -
Santhanamoorthi N.,
Senthilkumar K.,
Kolandaivel P.
Publication year - 2010
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.22530
Subject(s) - charge (physics) , acceptor , chemistry , peptide , molecule , quantum , chemical physics , chain (unit) , range (aeronautics) , density functional theory , computational chemistry , charge density , materials science , physics , quantum mechanics , organic chemistry , biochemistry , composite material
The quantum mechanical calculations were performed to study the effect of geometrical fluctuations of peptide on charge transfer in model oligopeptides linked between donor and acceptor molecules. The charge transfer parameters have been calculated based on the density functional theory method. Results show that the overall charge transfer in peptide mediated donor–acceptor complexes is determined by the conformations and chain length of the intermediate peptide bridge. The analysis of excess charge distribution show that the localization of an excess positive and negative charge are strongly depend on the conformations and chain length of the donor–bridge‐acceptor system. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011