• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Lin-Gang, C. (Lin-Gang, C..) [1] | Yonga, C. (Yonga, C..) [2] (Scholars:陈勇) | Hao-Honga, L. (Hao-Honga, L..) [3] (Scholars:李浩宏) | Yia, L. (Yia, L..) [4] (Scholars:李奕) | Jun-Qian, L. (Jun-Qian, L..) [5]

Indexed by:

Scopus CSCD

Abstract:

The cycloaddition reactions of NH to different bonds on C70 have been studied by the first-principles calculations. The results indicate that the reactivity of cycloaddition reactions is determined by the directional curvature, KD, and the larger binding energy of Eb on the bond C 5-C'5 can be ascribed to the unique bond which can be treated as the shortest bond of (5.5)-SWCNT in the four [6,6] ring fusion bonds. This work also discloses that the energy gap of different spin states is decided by the electronic density, and that of the frontier obitals for the bond C5-C'5 is larger than the value for the C 4-C'4 bond. Furthermore, the transition state investigation of the two bond addition reactions provides a reaction barrier of 11.10 kcal/mol for the NH cycloaddition to the C5-C'5 bond; whereas, the addition reaction on C4-C'4 is a spontaneous pathway. Herein, the dynamics effect illustrates the [2+1] cycloaddition reaction on the equatorial C5-C'5 bond to be unfavorable.

Keyword:

C70; Cycloaddition; Directional curvature theory (DCT); First-principles

Community:

  • [ 1 ] [Lin-Gang, C.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Yonga, C.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 3 ] [Hao-Honga, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 4 ] [Yia, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 5 ] [Jun-Qian, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 6 ] [Jun-Qian, L.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

Reprint 's Address:

  • 李俊钱

    [Jun-Qian, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Show more details

Related Keywords:

Related Article:

Source :

Jiegou Huaxue

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2011

Issue: 4

Volume: 30

Page: 464-469

0 . 4 4

JCR@2011

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

Online/Total:88/9999168
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1