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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).
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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
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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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