A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks

被引：14

作者：

Backhouse, Oliver J. ^{[1
,2
,3
]}

Thacker, Joseph C. R. ^{[1
,2
]}

Popelier, Paul L. A. ^{[1
,2
]}

机构：

[1] MIB, 131 Princess St, Manchester M1 7DN, Lancs, England

[2] Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs, England

[3] Kings Coll London, Dept Phys, London WC2R 2LS, England

来源：

CHEMPHYSCHEM | 2019年 / 20卷 / 04期

基金：

英国工程与自然科学研究理事会;

关键词：

computational chemistry; hydrogen bonds; interacting quantum atoms; nucleic acid; relative energy gradient; INTERACTING QUANTUM ATOMS; DNA-BASE-PAIRS; SECONDARY INTERACTIONS; GUANINE-CYTOSINE; COMPLEXES; MODEL; ELECTROSTATICS; GEOMETRIES; ENERGIES; CHARGE;

D O I：

10.1002/cphc.201801180

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The energy profiles of hydrogen-bonded heterocyclic aromatics have been decomposed into atomistic energy contributions using the Interacting Quantum Atoms (IQA) method. The resulting energy contributions have been sequenced by the Relative Energy Gradient (REG) approach to determine their influence upon the shape of these energy profiles. The results show inadequacies in Jorgensen's secondary interaction hypothesis (SIH). A novel method of finding a condensed analogy for the interaction between the molecules is presented. The findings of this work further doubt the validity of the SIH, and reinforce previous warnings against its misguided use.

引用

页码：555 / 564

页数：10

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