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Study on QSSR with the atomic ionicity indices

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成果类型:
期刊论文
作者:
Wu, Yaxin*;Nie, Changming;Wu, Rongyan;Jiang, Saihong;Wen, Songnian
通讯作者:
Wu, Yaxin
作者机构:
[Wen, Songnian; Nie, Changming; Jiang, Saihong; Wu, Yaxin] Univ S China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
[Wu, Rongyan] Univ S China, Sch Nucl Sci & Technol, Hengyang 421001, Hunan, Peoples R China.
通讯机构:
[Wu, Yaxin] U
Univ S China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
语种:
英文
关键词:
Ionicity index;Stretching vibration frequency;Ultraviolet absorption spectrum;X=O bond
期刊:
Journal of the Chilean Chemical Society
ISSN:
0717-9707
年:
2008
卷:
53
期:
3
页码:
1588-1593
基金类别:
Science and Technology Projects of Hunan Province [06FJ4104]; Technology Innovation Plans of Economy Commission of Hunan Province [[2005]283]
机构署名:
本校为第一且通讯机构
院系归属:
化学化工学院
核科学技术学院
摘要:
In this paper, we find that stretching vibration frequencies of the X=O for series of R1R2C=O, (RO)(2)CO, RCO2H, a-halogenated aldehydes, cross-RONO and R2NNO can be described by the ionicity indices of X and O atoms as follows: v = aINI((O))+bINI((X))+c, where a, b, c are regression constants, and INI(X), INI(O) represent the ionicity indices of X and O atoms. The efficiency of the model is verified by high correlation coefficients in the range of 0.960-1.000. Similarly, the ultraviolet absorption energy of ketones can also be characterized by the ionicity indices of C and O as Delta E = aINI...

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