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author:

Chen Lin-Gang (Chen Lin-Gang.) [1] | Chen Yong (Chen Yong.) [2] (Scholars:陈勇) | Li Hao-Hong (Li Hao-Hong.) [3] (Scholars:李浩宏) | Li Yi (Li Yi.) [4] (Scholars:李奕) | Li Jun-Qian (Li Jun-Qian.) [5]

Indexed by:

SCIE CSCD

Abstract:

The cycloaddition reactions of NH to different bonds on C-70 have been studied by the first-principles calculations. The results indicate that the reactivity of cycloaddition reactions is determined by the directional curvature, K-D, and the larger binding energy of E-b 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 C-5-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 C-5-C'(5) bond; whereas, the addition reaction on C-4-C'(4) is a spontaneous pathway. Herein, the dynamics effect illustrates the [2+1] cycloaddition reaction on the equatorial C-5-C'(5) bond to be unfavorable.

Keyword:

C-70 cycloaddition directional curvature theory (DCT) first-principles

Community:

  • [ 1 ] [Chen Lin-Gang]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Chen Yong]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 3 ] [Li Hao-Hong]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 4 ] [Li Yi]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 5 ] [Li Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 6 ] [Li Jun-Qian]Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

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

CAS 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: 1

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