Premium
The investigation on the relative stability of different clusters of thiourea dioxide in water using gas phase quantum chemical calculations
Author(s) -
Peng Ke,
Jin Lijun,
Zhou Weiqun,
Yang Wen,
Li Min
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21936
Subject(s) - thiourea , molecule , chemistry , binding energy , phase (matter) , solvent , computational chemistry , quantum chemical , chemical physics , atomic physics , organic chemistry , physics
The relative stability of different clusters of thiourea dioxide (TDO) in water is examined using gas phase quantum chemical calculations at the MP2 and B3LYP level with 6‐311++G(d,p) basis set. The possible equilibrium structures and other energetic and geometrical data of the thiourea dioxide clusters, TDO‐(H 2 O) n ( n is the number of water molecules), are obtained. The calculation results show that a strong interaction exists between thiourea dioxide and water molecules, as indicated by the binding energies of the TDO clusters progressively increased by adding water molecules. PCM model is used to investigate solvent effect of TDO. We obtained a negative hydration energy of −20.6 kcal mol −1 and free‐energy change of −21.0 kcal mol −1 in hydration process. On the basis of increasing binding energies with adding water molecules and a negative hydration energy by PCM calculation, we conclude thiourea dioxide can dissolve in water molecules. Furthermore, the increases of the CS bond distance by the addition of water molecules show that the strength of the CS bonds is attenuated. We find that when the number of water molecules was up to 5, the CS bonds of the clusters, TDO‐(H 2 O) 5 and TDO‐(H 2 O) 6 were ruptured. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009