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Abstract:
The conformation, aromaticity and gas-phase acidity (free energy of deprotonation, ΔG⊖) 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 (EAS) and magnetic susceptibility exaltation (Λ) 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 ΔG⊖298,1 = 1278. 2 kJ · mol-1 and ΔG⊖298,1 = 1648. 5 kJ · mol-1.
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Acta Physico - Chimica Sinica
ISSN: 1000-6818
Year: 2000
Issue: 1
Volume: 16
Page: 20-21
0 . 1 9 2
JCR@2000
1 0 . 8 0 0
JCR@2023
JCR Journal Grade:4
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 3
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