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author:

Zhou, LX (Zhou, LX.) [1] | Mang, CY (Mang, CY.) [2] | Zhang, YF (Zhang, YF.) [3] (Scholars:章永凡)

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The conformation, aromaticity and gas-phase acidity (free energy of deprotonation, Delta G(-)) of 1, 2-dithiosquaric acid (3, 4 -dihydroxy-3-cyclubutene-1, 2-dithione) were calculated at the SCF and MP2 and B3LYP levels using 6-311G(d, p) and 6-311+G(d, p) basis sets. The global minimum found on the potential energy surface of 1, 2-dithiosquaric acid presents a planar conformation. The ZZ isomer was found to be the most stable one of the three planar conformers. The aromatic stabilization energy (E-AS) and magnetic susceptibility exaltation (Lambda) were also computed by using the homodesmotic reaction and RHF-CSGT (Continue set of Gauge Transformations) (IGAIM, a slight variation on CSGT) and B3LYP-CSGT(IGIAM) methods at the 6-311+G(d, p) level. The calculated EAS and were more negative values, indicating that 1, 2-dithiosqaric acid is aromatic. Thus the titled compound fulfilled the geometrical, energetic and magnetic criteria of aromaticity. The most reliable theoretical gas-phase acidity are Delta G(298.1)(-) = 1278.2 kJ.mol(-1) and Delta G(298.1)(-) = 1648.5 kJ.mol(-1).

Keyword:

1,2-dithiosquaric acid ab initio aromaticity density functional theory (DFT) gas-phase acidity

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 周立新

    [Zhou, LX]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Email:

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Source :

ACTA PHYSICO-CHIMICA SINICA

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2000

Issue: 1

Volume: 16

Page: 15-21

0 . 1 9 2

JCR@2000

1 0 . 8 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: 1

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