The influence of CH ... [pi] interaction on coupling constants across N ... H-F hydrogen bond in a substituted T-shaped configuration: a theoretical study

For studying the influence of CH ... π interaction on coupling constants across N ... H-F hydrogen bond in a substituted T-shaped configuration, X-benzene[perpendicular](FH ... pyrazine ... HF) complexes are chosen as a working model. NMR calculations are performed at B3LYP/6-311++G(d,p) and PBE0/6-...

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Bibliographic Details
Published in:Molecular physics 2020-01, Vol.118 (1)
Main Authors: Bagheri, Sotoodeh, Masoodi, Hamid Reza
Format: Article
Language:English
Subjects:
Benzene
Configurations
Coupling
Hydrogen bonds
NMR
Nuclear magnetic resonance
Substitutes
T shape
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Summary:For studying the influence of CH ... π interaction on coupling constants across N ... H-F hydrogen bond in a substituted T-shaped configuration, X-benzene[perpendicular](FH ... pyrazine ... HF) complexes are chosen as a working model. NMR calculations are performed at B3LYP/6-311++G(d,p) and PBE0/6-311++G(d,p) levels. Here, correlations between energetic, geometrical and topological parameters and coupling constants are investigated. The results indicate that direct correlations exist between strength of N ... H hydrogen bond, electron-donating power of substituents and |2hJN-F|. Also, |2hJN-F| increases as cooperative and synergistic energies become more negative. These behaviours are reversed for 1hJN-H. Due to contradictory behaviours of FC and PSO terms, an irregular trend is observed for 1JH-F.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2019.1580393