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Estimation Of S?H Bond Dissociation Enthalpies And Free Energies Of Thiophenols: An Ab Initio Hartree-Fock Study | 10217
ISSN: 2155-9872

Journal of Analytical & Bioanalytical Techniques
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Estimation of S?H bond dissociation enthalpies and free energies of thiophenols: An ab initio Hartree-Fock study

4th International Conference and Exhibition on Analytical & Bioanalytical Techniques

Ameha Seyoum Woldu and Joachim Mai

Posters: J Anal Bioanal Tech

DOI: 10.4172/2155-9872.S1.014

Abstract
A b initio Hartree?Fock method (UHF/6-31G(d)) was used to estimate the gas phase S?H bond dissociation enthalpies (BDEs) and free energies (BDFEs) of thiophenols with a considerable success. This was carried out by identifying the unimolecular dissociative states (DSs) of thiophenols, in a similar way recently described for hydroxylic antioxidants. The DSs of thiophenols forerunning S?H bond homolysis were vibrationally excited singlet or triplet states. In the DS, Biography Ameha Seyoum Woldu got his B.Pharm and M.Sc. in Pharmacognosy from the School of Pharmacy, Addis Ababa University (Ethiopia). He has taught at different levels for over 9 years at the School of Pharmacy, Addis Ababa University before joining the School of Medicine, University of Western Sydney (Australia) in 2009 to pursue his Ph.D. He is currently engaged in the computational study of the antioxidant activities of flavonoids and other compounds.
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