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The conformation, aromaticity and gas-phase acidity(free energy of deprotonation,Delta G degrees) of 3, 4- diselenosquaric acid (3, 4-diselenyl-3-cyclubutene-1,2-dione) 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-diselenosquaric acid presents a planar conformation. The ZZ isomer was found to be the most stable of the three planar conformers, The homodesmotic reaction aromatic stabilization energy (HASE) and magnetic susceptibility exaltation (A) were also computed by using the SCF-CSGT(Continues Set of Gauge Transformations) (I-GAIM , a slight variation on CSGT) and B3LYP-CSGT(IGIAM) methods at the 6-311+G(d, p) level, The calculated HASE and Lambda were much negative magnitudes, indicating that 3,4-diselenosqaric acid is aromatic. Thus the title compound fulfilled the geometrical, energetic and magnetic criteria of aromaticity. The most reliable theoretical gas-phase acidity are Delta G degrees(I(298k))=1280. 7kJ/mol and Delta G degrees(2(298k)) = 1665.7 kJ/mol.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 1999
Issue: 6
Volume: 18
Page: 456-462
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 2
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