Nature of bonding in the sulfuryl group
Nature of bonding in the sulfuryl group
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硫酰基中键合的性质
DOI：
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发表时间：
2004
影响因子：
3
通讯作者：
L. D. Quin
中科院分区：
文献类型：
--
作者：
D. B. Chesnut;L. D. Quin
在B3 LYP/6 - 311+G（d，p）水平上，采用AIM方法研究了一些典型亚砜和砜中的SO硫酰基键，包括AIM离域指数、Cioslowski-Mixon定域轨道和相关的共价键级。硫-氧共价键强烈地极化向氧，并且氧孤对提供显著的背键以产生短而强的SO键，其性质类似于在类似的磷酰基（PO）键中发现的那些。虽然亚砜一般有较大的离域指数比砜，有这些数量和键离解能之间没有相关性。© 2004 Wiley Periodicals，Inc. J Comput Chem 25：734-738，2004
The SO sulfuryl bond in a number of representative sulfoxides and sulfones has been studied at the B3LYP/6‐311+G(d,p) level in the atoms‐in‐molecules (AIM) approach involving the AIM delocalization index and the Cioslowski–Mixon localized orbitals and associated covalent bond order. The sulfuroxygen covalent bond is strongly polarized toward oxygen and the oxygen lone pairs provide significant backbonding to create short and strong SO bonds, similar in nature to those found in the analogous phosphoryl (PO) bond. Although the sulfoxides in general have larger delocalization indices than the sulfones, there is no correlation between these quantities and the bond dissociation energies. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 734–738, 2004