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...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.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.20173036)the Special Doctoral Research Foundation of the Ministry of Education+1 种基金the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education Institutions of Ministry of Educationthe Start-Up Founding of Nanjing University.
文摘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.
