Theoretical Conformational Studies of Thiol and Thione Forms of Thioacetic Acid

Authors : Cemil OGRETIR, Müjgan OZKUTUK

Pages : 343-354

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Publication Date : 2012-04-16

Article Type : Other Papers

Abstract :The theoretical conformational structure analyses were performed using density functional theory for thiol and thione tautomeric forms of thioacetic acid insert ignore into journalissuearticles values(TAA);. At the B3LYP/6-311++Ginsert ignore into journalissuearticles values(d,p); level, thiol [CH3insert ignore into journalissuearticles values(C=O);SH] and thione [CH3insert ignore into journalissuearticles values(C=S);OH] were found more stable than anti forms and the energy differences between these two forms were computed to be ca. 6.7 kJ mol−1 and ca. 27 kJ mol−1, respectively. Barrier energies for thiol and thione forms of thioacetic acid were calculated by using the density functional theory [DFTinsert ignore into journalissuearticles values(B3LYP);/6-311++Ginsert ignore into journalissuearticles values(d,p);] method contributing to more than 90% of the population in gas phase at room temperature and also reported a theoretical study on vibrational spectra of thiol and thione tautomeric forms of thioacetic acid obtained by the density functional theory.                       Key Words : thioacetic acid, DFT calculations,                   tautomerisation, PES, IR spectroscopy.  
Keywords : thioacetic acid, DFT calculations, tautomerisation, PES, IR spectroscopy