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A Re‐evaluation of Factors Controlling the Nature of Complementary Hydrogen‐Bonded Networks
Author(s) -
Backhouse Oliver J.,
Thacker Joseph C. R.,
Popelier Paul L. A.
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201801180
Subject(s) - analogy , molecule , energy (signal processing) , work (physics) , hydrogen , quantum , chemical physics , chemistry , interaction energy , computational chemistry , hydrogen bond , statistical physics , theoretical physics , physics , thermodynamics , quantum mechanics , organic chemistry , epistemology , philosophy
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.