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Transfer of electron density as a result of hydrogen bond formation— A case of charged complexes
Author(s) -
SadlejSosnowska N.
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.22238
Subject(s) - chemistry , acceptor , electron density , molecule , hydrogen atom , electron transfer , hydrogen bond , atoms in molecules , electron , atom (system on chip) , bond energy , electron acceptor , atomic physics , photochemistry , physics , condensed matter physics , alkyl , organic chemistry , quantum mechanics , computer science , embedded system
Previous investigation of transfer of electron density accompanying hydrogen bond formation has been extended to complexes between positively charged donors and neutral acceptors, as well as to the complexes between a neutral donor and a negatively charged acceptor molecules. The amount of transferred electron density from acceptor to donor for the charged complexes may be adequately described by the same exponential dependence on the equilibrium distance between the hydrogen atom and the nearest atom of the acceptor molecule as it was found for neutral complexes. Relation of the H‐bond energy to electron density at the H‐bond critical point was dependent on the sign of Laplacian of the electron density. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010