Theoretical investigation of some O-nitrosyl carboxylate biologic molecules

Theoretical investigation of some O-nitrosyl carboxylate biologic molecules - A natural bond orbital study

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外文摘要：Theoretical study of several O-nitrosyl carboxylate compounds have been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6-31G** basis set.Geometries obtained from DFT calculations were used to perform the natural bond orbital (NBO) analysis. It is noted that weakness in the O3-N2 bond is due to no1 →σ*O3-N2 delocalization and is responsible for the longer O3-N2 bond lengths in O-nitrosyl carboxylate compounds. It is also noted that decreased occupancy of the localized σo3-N2 orbital in the idealized Lewis structure,or increased occupancy of σo3-N2 of the non-Lewis orbital, and their subsequent impact on molecular stability and geometry (bond lengths) are related with the resulting p character of the corresponding sulfur natural hybrid orbital (NHO) of σo3-N2 bond orbital. In addition, the charge transfer energy decreases with the increase of the Hammett constants of subsitutent groups.

外文关键词：

natural bond orbital (NBO)O-nitrosyl carboxylate compoundssecond order delocalization energiesnatural hybrid

作者：

Ruizhou ZHANG、Zhenguo LI、Xiaohong LI、Xianzhou ZHANG

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作者单位：

College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China

School of Mathematics and Statistics, Henan University of Science and Technology, Luoyang 471003, China

College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China

基金：

We gratefully thank the National Natural Science Foundation of Chinagrant from Development Program in Science and Technology of Henan ProvinceFoundation for University Key Teacher by the Ministry of Education of Henan ProvinceHenan University of Science and Technology for Young Scholars

项目编号：

107740391023004101142009QN0032

出版年：

2011

DOI：

10.1007/sl1458-011-0231-z

中国化学前沿

高等教育出版社

中国化学前沿

ISSN：1673-3495

年,卷(期)：2011.6(2)

参考文献量27