Quick estimation of the Dpb for predicting the strength of chemical bond in situ

Xia Du Dong-Xia Zhao Zhong-Zhi Yang

Citation:  Xia Du, Dong-Xia Zhao, Zhong-Zhi Yang. Quick estimation of the Dpb for predicting the strength of chemical bond in situ[J]. Chinese Chemical Letters, 2013, 24(10): 912-916. shu

Quick estimation of the Dpb for predicting the strength of chemical bond in situ

    通讯作者: Dong-Xia Zhao,
摘要: An approximate method has been established to calculate the depth of the potential acting on an electron in a molecule at the saddle point along a chemical bond, denoted by Dpb. It is a new indicator which can be used for predicting the strength of a chemical bond. In this work, as a practical application for demonstrating thismethod, we calculated the Dpb of deoxyribonucleosides and ribonucleosides along all C-H and N-H chemical bonds using the method. The results are in fair agreement with those results of previously reported experimental and theoretical observations.

English

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  • 收稿日期:  2013-05-23
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