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Conformational Analysis of Electron Deficient Substituted Mesocyclic 1,4-Cyclodithioethers by ab initio Calculations
Asian Journal of Chemistry,
Vol. 22 No. 1 (2010): Vol 22 Issue 1, 2010
Abstract
Ab initio Hartree-Fock calculations at the HF/6-31G* level of theory for geometry optimization, MP2/6-31G*//HF/6-31G* and B3LYP/6-311G(2df,p)//HF/6-31G* levels for a single point total energy calculation are reported for the important energy minimum conformers of trans and cis isomers of 2,3-diacetyl-1,4-dithiane (1), 2,3-diacetyl-1,4-dithiepane (2) and 2,3-diacetyl- 1,4-dithiocan (3). According to the HF/6-31G* calculations the trans di-equatorial of 2 and 3 are the most stable conformers but the cis form of 1 is more stable than the others.
Keywords
Ab initio
Conformational analysis
Cyclic disulfide
Stereochemistry.
AMIRI*, R., HAGHDADI†, M., & ATTARHAMIDI, M. (2009). Conformational Analysis of Electron Deficient Substituted Mesocyclic 1,4-Cyclodithioethers by ab initio Calculations. Asian Journal of Chemistry, 22(1), 127–136. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/16627
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