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author:

Chen, W. (Chen, W..) [1] (Scholars:陈文凯) | Yang, Y. (Yang, Y..) [2] | Ding, K. (Ding, K..) [3] (Scholars:丁开宁) | Zhang, Y. (Zhang, Y..) [4] (Scholars:章永凡) | Li, J. (Li, J..) [5]

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Abstract:

The B3LYP/6-311 + G (3df, 2p) method of density functional theory is used to investigate the equilibrium structures and stabilities of the chain HSSX(X = H,F,Cl,Br) and branched SSHX(X = H,F,Cl,Br) isomers. The calculated results show that the chain structures are more stable than the corresponding branched ones(e. g., lower in energy by 109.8, 60.2, 74.8 and 73.1 kJ/mol after zero point vibrational energy correction, respectively). The thermodynamic analysis also demonstrated that the possibility is rather low for the branched structures to isomerize to the chain ones.

Keyword:

Density functional theory; Disulfane; Halogen substituted disulfane; Isomerization; Thermodynamic property

Community:

  • [ 1 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 2 ] [Yang, Y.]Department of Geography and Environmental Sciences, Chengdu University of Information Technology, Chengdu 610041, China
  • [ 3 ] [Ding, K.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 4 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 5 ] [Li, J.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Reprint 's Address:

  • 陈文凯

    [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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Source :

Huaxue Tongbao

ISSN: 0441-3776

CN: 11-1804/O6

Year: 2004

Issue: 6

Volume: 67

Page: 465-469

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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