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The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance
Author(s) -
Fonseca Guerra Célia,
Bickelhaupt F. Matthias,
Snijders Jaap G.,
Baerends Evert Jan
Publication year - 1999
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19991203)5:12<3581::aid-chem3581>3.0.co;2-y
Subject(s) - charge (physics) , resonance (particle physics) , base (topology) , transfer (computing) , base pair , hydrogen bond , dna , bond , chemistry , atomic physics , chemical physics , physics , business , computer science , quantum mechanics , molecule , mathematics , biochemistry , mathematical analysis , finance , parallel computing
We challenge the view that the hydrogen bonds in Watson–Crick AT and GC base pairs are in essence electrostatic interactions with substantial resonance assistance from the π electrons. Instead, based on detailed analyses of the hydrogen‐bonding mechanism (at BP86=TZ2P), the pivotal role of charge transfer as an equally important bonding component is stressed (see illustration). Also, we introduce an extension of the VDD method for analyzing the effect of chemical bonding (DNA base pairing) on the charge distribution.