A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks
A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks
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DOI：
10.1002/cphc.201801180
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发表时间：
2019-02-18
期刊：
影响因子：
2.9
通讯作者：
Popelier, Paul L. A.
中科院分区：
文献类型：
--
作者：
Backhouse, Oliver J.;Thacker, Joseph C. R.;Popelier, Paul L. A.
利用相互作用量子原子（IQA）方法，将氢键杂环芳烃的能量分布分解为原子级能量贡献。由此产生的能量贡献已被排序的相对能量梯度（REG）的方法，以确定它们对这些能量分布的形状的影响。结果表明，Jorgensen的次级相互作用假说（SIH）的不足之处。提出了一种新的方法来寻找一个凝聚的类似分子之间的相互作用。这项工作的结果进一步怀疑SIH的有效性，并加强了以前对其误导使用的警告。
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.