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• W2000305957 abstract "Abstract DFT calculations with B3LYP and PBE1PBE functionals and 6–311++G(d,p) basis set have been performed in order to obtain molecular geometries, binding energies and vibrational properties of the R C N⋯H F H-bonded complexes with R = NH 2 , CH 3 O, CH 3 , OH, SH, H, Cl, F, CF 3 , CN and NO 2 . As expected, it has been verified as a red-shift of the H F stretching frequency ( ν H F ), in conformity with the elongation of the bond after complexation. On the other hand, the C N stretching frequency ( ν C N ) is blue-shifted and corresponds to a shortening of the bond. The binding energies (Δ E c ), including BSSE and ZPVE corrections, show a linear correlation with several structural, electronic and vibrational properties. In particular, an important linear dependence between the binding energy and the calculated dipole moment of the free R C N molecule ( μ RCN ) has been found. This result suggests that μ RCN can be a useful quantity in order to predict the ability of this fragment to form a hydrogen-bond. The IR intensities of stretching and bending modes of complexed H F acid fragment are adequately interpreted through the atomic polar tensor of the hydrogen atom in H F using the modified CCFO model for infrared intensities. The new vibrational modes arising from complexation show several interesting features." @default.
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• W2000305957 date "2009-03-01" @default.
• W2000305957 modified "2023-10-01" @default.
• W2000305957 title "Theoretical calculations of the substituent effect on molecular properties of the RCN⋯HF hydrogen-bonded complexes with R=NH2, CH3O, CH3, OH, SH, H, Cl, F, CF3, CN and NO2" @default.
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• W2000305957 doi "https://doi.org/10.1016/j.vibspec.2008.06.005" @default.
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