Abstract
The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCI3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydrogen bond type of C(CI)-H...O and π interactions are studied also. It is shown that, for the optimized geometries of furan-CHCI3, C-H bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-CI bond lengths elongate and vibrational frequencies are red-shifted. In addition, the NBO analysis indicates that, for the furan-CHCI3 complex, the charge transfers from the lone pair of the proton acceptor to both σ *(CH) antibonding MO and lone pairs of CI atom.
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Jiang, L., Daiqian, X. & Guosen, Y. Theoretical study of the intermolecular hydrogen bond interaction for furan-HCl and furan-CHCl3 complexes. Sc. China Ser. B-Chem. 46, 113–118 (2003). https://doi.org/10.1360/03yb9016
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DOI: https://doi.org/10.1360/03yb9016