Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418190 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
Structure and stability of thioureate anion with the water clusters CSNH2NHâ-(H2O)n = 1-7, are studied, using density functional theory. Molecular structures and the stability of the clusters are discussed based on the calculation results of the stable conformers and their relative energies. All the clusters are stable thermodynamically in gas phase with respect to separate monomers. The clusters are stabilized progressively with an increasing number of water molecules, as indicated by the increasing of the binding energies. The binding energies of CSNH2NHâ and a water molecule are 14.34 and 16.36 kcal/mol for cis CSNH2NHâ and trans CSNH2NHâ, respectively. As the reaction in aqueous solution progresses, the CS bond distance increases monotonically, indicating that the CS bond of the thioureate anion unit in the clusters is de-stabilized with an increasing number of water molecules.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Wen Yang, Weiqun Zhou, Ke Peng,