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Quantum mechanical studies of environmental effects on biomolecules

Quantum mechanical studies of environmental effects on biomolecules,10.1007/BF02394619,Theoretical Chemistry Accounts,Yoshimasa Orita,Akio Ando,Hirosh

Quantum mechanical studies of environmental effects on biomolecules  
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SCFab initio computations have been performed on the structure, molecular potential and hydration scheme of thiourea in view of a comparison with urea and more generally as a model of the conjugated S=CNH-group as compared to O=CNH-. In contrast to the carbonyl oxygen, both σ and π acceptor, the sulfur atom of the thiocarbonyl is a σ donor but a π acceptor and this results in an enhancement of the double-bond character of thiourea. The CN bond is less attractive for a proton than urea. The hydration scheme indicates a maximum number of four water molecules directly bound to thiourea.
Journal: Theoretical Chemistry Accounts - THEOR CHEM ACC , vol. 54, no. 1, pp. 73-82, 1979
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