A Re‐evaluation of Factors Controlling the Nature of Complementary Hydrogen‐Bonded Networks1. Issue 4 (25th January 2019)

• Record Type: Journal Article
• Authors: Backhouse, Oliver J.; Thacker, Joseph C. R.; Popelier, Paul L. A.
• Is Part Of: Chemphyschem. Volume 20:Issue 4(2019)
• Page Start: 555
• Page End: 564
• Publication Date: 2019-01-25
• Subjects: computational chemistry -- hydrogen bonds -- interacting quantum atoms -- nucleic acid -- relative energy gradient; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201801180
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: 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. Abstract : The energy profiles of hydrogen‐bonded heterocyclic aromatics are decomposed into atomistic energy contributions using the interacting quantum atoms method. The relative energy gradient approach is then applied to determine the influence of the energy contributions on the shape of the energy profiles. The results show inadequacies in Jorgensen's secondary interaction hypothesis and reinforce previous warnings against its misguided use.