The structure, properties, and nature of HArF-benzene complex: redshift and blueshift of Ar-H stretch frequency and rare gas atomic number dependence of hydrogen bonds |
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Authors: | Liu Xiaofeng Li Qingzhong Li Ran Li Wenzuo Cheng Jianbo |
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Institution: | The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, PR China. |
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Abstract: | Ab initio calculations have been performed for the complexes of benzene with HArF, HKrF, and HXeF. The computed results indicate that the complexes of benzene-HArF exist in different conformations and among them those with π-hydrogen bonds are the more stable than those with C-H···F hydrogen bonds. Interestingly, the Ar-H stretching frequency is redshifted in the more stable isomer and blueshifted in the less stable form. The Ng (Ng=Ar, Kr, and Xe) atomic number dependence of the Ng-H···π and C-H···F hydrogen bonds has been explored. The result indicates that the strength of Ng-H···π and C-H···F hydrogen bonds is weakened with the increase of Ng atomic number. Natural bond orbital analysis has been performed to understand the interaction nature, frequency shift of H-Ng stretch, and dependence of Ng-H···π and C-H···F hydrogen bonds on the Ng atomic number. |
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