Backhouse Oliver J, Thacker Joseph C R, Popelier Paul L A
Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester, M1 7DN, Great Britain.
School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, Great Britain.
Chemphyschem. 2019 Feb 18;20(4):555-564. doi: 10.1002/cphc.201801180. Epub 2019 Jan 25.
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.
利用相互作用量子原子（IQA）方法，将氢键合杂环芳烃的能量分布分解为原子水平的能量贡献。通过相对能量梯度（REG）方法对所得的能量贡献进行排序，以确定它们对这些能量分布形状的影响。结果表明乔根森的二级相互作用假说（SIH）存在不足之处。本文提出了一种寻找分子间相互作用的凝聚类比的新方法。这项工作的结果进一步质疑了SIH的有效性，并强化了之前对其错误使用的警告。
