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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.
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Huaxue Tongbao
ISSN: 0441-3776
CN: 11-1804/O6
Year: 2004
Issue: 6
Volume: 67
Page: 465-469
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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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