The Nature of Se-N Dynamic Covalent Bond: The Conversion Between Se-N Covalent and Non-Covalent Bond Interactions

Xie Meng; Gao Jun

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The Nature of Se-N Dynamic Covalent Bond: The Conversion Between Se-N Covalent and Non-Covalent Bond Interactions

Xie Meng,Gao Jun * #

Institute of Theoretical Chemistry, School of Chemistry & Chemical Engineering, Shandong University, Jinan, 250100, China

*Correspondence author

#Submitted by

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Funding: Doctoral Fund of Ministry of Education of China （No.No. 20110131120010）

Opened online:15 December 2015

Accepted by: none

Citation: Xie Meng,Gao Jun.The Nature of Se-N Dynamic Covalent Bond: The Conversion Between Se-N Covalent and Non-Covalent Bond Interactions[OL]. [15 December 2015] http://en.paper.edu.cn/en_releasepaper/content/4668621

The structures and nature of Se-N dynamic covalent bond between three kinds of pyridine derivatives [R-C5H4N， pyridine (R=H), methylpyridine (R=CH3), 4-dimethylamino-pryidine (R=N(CH3)2)] and phenylselenyl bromine (PhSeBr) have been analyzed using density functional theory. The interactions between Se atom in PhSeBr and N atom in pyridine or pyridine derivative can be divided into three models: dissociation, nonbonding interaction and covalent bond interaction. Quantum chemical calculations on three series compounds show that these three kinds of model structures can transform to each other, and resulting in the generation of Se-N dynamic covalent bond. In the process of structure conversion, electron transfer is presence. Solvent effects especially in polar solvent such as CH2Cl2 can make the conversion between Se-N covalent bond and Se N nonbonding interactions easier. The substituent of the pyridine ring can affect the conversion: the stronger the electron-donating ability of the substituent is, the easier the structure transformation is.

Keywords:Physical chemistry; Se-N dynamic covalent bond; Conversion of structures; Solvent effects; Substituent effects; Electron transfer

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