The influence of CH … π interaction on coupling constants across N … H–F hydrogen bond in a substituted T-shaped configuration: a theoretical study

2020-01-30T06:45:40Z (GMT) by Sotoodeh Bagheri Hamid Reza Masoodi

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.