期刊
CHEMPHYSCHEM
卷 20, 期 4, 页码 555-564出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201801180
关键词
computational chemistry; hydrogen bonds; interacting quantum atoms; nucleic acid; relative energy gradient
资金
- EPSRC [EP/K005472]
- EPSRC [EP/K005472/1] Funding Source: UKRI
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.
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