Wednesday, July 9, 2008

Dithionite Theoretical Studies

1. Chem. Phys. Lett., 1989 : Title: MOLECULAR-STRUCTURE AND VIBRATIONAL-SPECTRA OF DITHIONITE ION BY ABINITIO CALCULATIONS [calculations at the 3-21G* level shows C2h most stable in solution, notable quote from paper "we believe that further refinements of the basis set will not change these values greatly"] LINK



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2. J. Amer. Chem. Soc., 1993
: Title: A DENSITY-FUNCTIONAL STUDY OF SULFOXY ANIONS CONTAINING SULFUR-SULFUR BONDS [calculations at the LCAO-Xalpha level shows dithionite unstable in the gas phase but able to optimize using point charge envelopes] LINK











3. J. Molec. Struct. (THEOCHEM), 1993 : Title: SULFUR-COMPOUNDS .162. GEOMETRIES AND ENERGIES OF THE RADICAL-ANION SO2- AND OF 3 ISOMERIC STRUCTURES OF THE DITHIONITE ANION S2O42- [Calculations at the MP2/6-311+G(2d,p)//6-31G* show that dithionite in the gas phase is unstable] LINK



4. J. Phys. Chem. A, 1998 : Title: Structures and energies of various isomers of dithionous acid, H2S2O4, and of its anion HS2O4- [calculation at the MP2/6-311++G-(d,p) level confirms earlier work] LINK
5. Inorg. Chem., 2006 Title: Pericyclic transition-state-like aromaticity in the inorganic ions Se2I42+ and S2O42- [calculations at the MPW1PW91 level indicate that the bonding may be interpreted as through space conjugation leading to aromaticity] LINK

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