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《Journal of Southwest University(Natural Science Edition)》 2009-01
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Theoretical Study on Blue-Shifted H-Bonds of HNO(HNS) with (HF)_(1≤n≤3)

NI Jie,LI An-Yong,YAN Xiu-hua School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China  
The blue-shifted H-bonds between HNO(HNS) and (HF)1≤n≤3 are theoretically studied in this paper,using ab initio calculation. The calculated results show that in the HNO systems the H-bonds NH F lead to large contraction of NH bonds and large blue shifts of NH stretch frequency,which increase with n,and that in the HNS systems the blue shifts of NH stretch frequency are much smaller than those in the HNO system with the same n. Topological analysis of electron density demonstrates that these interactions are indeed H-bonds. Natural bond orbital analysis shows that in the HNO system,the blue-shifted H-bonds are caused by repolarization and rehybridization and by the great decrease in intramolecular hyperconjugation,while in the HNS systems,the reason why the blue shifts of NH bonds are very small is that the ability of hyperconjugation donation and adjustability on electron density in σ*(NH) of n(S) is much smaller than that of n(O).
【Fund】: 重庆市自然科学基金资助项目(230413515)
【CateGory Index】: O641.12
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