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The interplay between charge transfer, rehybridization, and atomic charges in the internal geometry of subunits in noncovalent interactions
Author(s) -
Scheiner Steve
Publication year - 2015
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.24789
Subject(s) - bent molecular geometry , charge (physics) , non covalent interactions , atomic orbital , chemistry , chemical physics , electrostatics , crystallography , orbital hybridisation , protein subunit , bond length , molecular physics , nanotechnology , atomic physics , molecular orbital , molecule , hydrogen bond , materials science , electron , physics , molecular orbital theory , quantum mechanics , crystal structure , gene , biochemistry , organic chemistry
When a noncovalent bond is formed, there is frequently some charge transfer from one subunit to the other. The interaction also causes changes in the atomic charges and hybridization patterns of bonding orbitals. The manner in which these various effects combine to cause elongations or contractions of bonds within the individual subunits is examined. In both the cases of CH···O H‐bonds and P···N pnicogen bonds, the bond length changes are consistent with the guiding principles generally known as Bent's rules. © 2014 Wiley Periodicals, Inc.