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篇目详细内容 |
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【篇名】 |
Theoretical investigation of some O-nitrosyl carboxylate biologic molecules — A natural bond orbital study |
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【刊名】 |
Frontiers of Chemistry in China |
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【刊名缩写】 |
Front. Chem. China |
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【ISSN】 |
1673-3495 |
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【EISSN】 |
1673-3614 |
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【DOI】 |
10.1007/s11458-011-0231-z |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2011 |
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【卷期】 |
6
卷2期 |
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【页码】 |
69-75
页,共
7
页 |
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【作者】 |
Ruizhou ZHANG;
Zhenguo LI;
Xiaohong LI;
Xianzhou ZHANG;
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【关键词】 |
natural bond orbital (NBO); O-nitrosyl carboxylate compounds; second order delocalization energies; natural hybrid |
【摘要】 |
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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 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 orbital in the idealized Lewis structure, or increased occupancy of 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 bond orbital. In addition, the charge transfer energy decreases with the increase of the Hammett constants of subsitutent groups. |
