Estimation Of S?H Bond Dissociation Enthalpies And Free Energies Of Thiophenols: An Ab Initio Hartree-Fock Study | 10217
Journal of Analytical & Bioanalytical Techniques
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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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