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The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydro-gen bond type of C(Cl)-H…O and C(Cl)-H…p interactions are studied also. It is shown that, for the optimized geometries of furan-CHCl3, C-H bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-Cl bond lengths elongate and vibrational frequen-cies are red-shifted. In addition, the NBO analysis indicates that, for the furan-CHCl3 complex, the charge transfers from the lone pair of the proton acceptor to both s * (CH) antibonding MO and lone pairs of Cl atom.
The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydro-gen bond type of C (Cl) -H ... O and C (Cl ) -H ... p interactions are studied also. It is shown that for the optimized geometries of furan-CHCl3, CH bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-Cl bond lengths elongate In addition, the NBO analysis indicates that for the furan-CHCl3 complex, the charge transfers from the lone pair of the proton acceptor to both s * (CH) antibonding MO and lone pairs of Cl atom.