10.6084/m9.figshare.7777115.v2 Sotoodeh Bagheri Sotoodeh Bagheri Hamid Reza Masoodi Hamid Reza Masoodi The influence of CH … π interaction on coupling constants across N … H–F hydrogen bond in a substituted T-shaped configuration: a theoretical study Taylor & Francis Group 2020 T-shaped configuration N … H–F hydrogen bond CH … π interaction Hammett constants coupling constants 2020-01-30 06:45:40 Journal contribution https://tandf.figshare.com/articles/journal_contribution/The_influence_of_CH__interaction_on_coupling_constants_across_N__H_F_hydrogen_bond_in_a_substituted_T-shaped_configuration_a_theoretical_study/7777115 <p>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 |<sup>2h</sup>J<sub>N−F</sub>|. Also, |<sup>2h</sup>J<sub>N−F</sub>| increases as cooperative and synergistic energies become more negative. These behaviours are reversed for <sup>1h</sup>J<sub>N−H</sub>. Due to contradictory behaviours of FC and PSO terms, an irregular trend is observed for <sup>1</sup>J<sub>H−F</sub>.</p>