Abstract
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⊥(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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
