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Direct evaluation of individual hydrogen bond energy in situ in intra‐ and intermolecular multiple hydrogen bonds system
Author(s) -
Liu Cui,
Zhao DongXia,
Yang ZhongZhi
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21975
Subject(s) - intramolecular force , chemistry , hydrogen bond , van der waals force , intermolecular force , acceptor , triple bond , atom (system on chip) , partial charge , interaction energy , bond energy , chemical physics , computational chemistry , atomic physics , molecule , double bond , physics , stereochemistry , quantum mechanics , embedded system , organic chemistry , computer science , polymer chemistry
The results of evaluating the individual hydrogen bond (H‐bond) strength are expected to be helpful for the rational design of new strategies for molecular recognition or supramolecular assemblies. Unfortunately, there is few obvious and unambiguous means of evaluating the energy of a single H‐bond within a multiple H‐bonds system. We present a local analytic model, ABEEMσπ H‐bond energy (HBE) model based on ab initio calculations (MP2) as benchmark, to directly and rapidly evaluate the individual HBE in situ in inter‐ and intramolecular multiple H‐bonds system. This model describes the HBE as the sum of electrostatic and van der Waals (vdW) interactions which all depend upon the geometry and environment, and the ambient environment of H‐bond in the model is accounted fairly. Thus, it can fairly consider the cooperative effect and secondary effect. The application range of ABEEMσπ HBE model is rather wide. This work has discussed the individual H‐bond in DNA base pair and protein peptide dimers. The results indicate that the interactions among donor H atom, acceptor atom as well as those atoms connected to them with 1,2 or 1,3 relationships are all important for evaluating the HBE, although the interaction between the donor H atom and the acceptor atom is large. Furthermore, our model quantitatively indicates the polarization ability of N, O, and S in a new style, and gives the percentage of the polarization effect in HBE, which can not be given by fixed partial charge force field. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012