Orbital interaction of epoxidation on the same curvature bonds of single-walled carbon nanotubes - Details

author：

Jia, G.-X. (Jia, G.-X..) ^[1] | Chen, L.-G. (Chen, L.-G..) ^[2] | Li, J.-Q. (Li, J.-Q..) ^[3] | Li, Y. (Li, Y..) ^[4] (Scholars：李奕) | Chen, Y. (Chen, Y..) ^[5] (Scholars：陈勇)

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Abstract：

The　epoxidation　of　different　bonds　with　the　same　bond　curvature　in　one　nanotube　including　armchair,　zigzag　and　chiral　tubes　was　studied.　The　calculated　results　showed　that　for　the　adducts　with　opened　C-O-C　configuration,　the　magnitude　of　the　binding　energies　was　related　with　their　corresponding　bonding　characteristics　in　HOMO,　and　the　larger　binding　energies　were　attributed　to　stronger　orbital　interaction　between　one　O　atom　and　the　nanotube;　whereas　for　the　adducts　with　3MR　structures,　the　binding　energies　were　related　with　the　changes　of　C-C　bond　length　and　independent　of　the　frontier　orbital　interaction　before　and　after　epoxidation.

Keyword：

Bond curvature; Carbon nanotube; Epoxidation; Orbital interaction

Community：

[ 1 ] [Jia, G.-X.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Chen, L.-G.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 3 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 4 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 5 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 6 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 7 ] [Chen, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Reprint 's Address：

李俊钱
[Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Email：

jqli@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2007

Issue： 11

Volume： 26

Page： 1308-1314

0 . 6 9 6

JCR@2007

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：4

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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