Dimerization of thymol blue in solution: Theoretical evidence.
The possibility of dimerization of thymol blue was addressed by ab initio and force field calculations. In agreement with experimental information, a dimer forming symmetrical chemical environments for hydrogen bond formation was determined. This dimer is stable in vacuum and aqueous media and corresponds to the same protonated state proposed by the experiment. A comparison of the CVFF and MM3 force fields and ab initio results shows the suitability of CVFF to qualitatively describe this system.
Balderas-Hernández
Patricia
P
Universidad Autónoma Metropolitana-Iztapalapa, Departamento de Química, Apdo. Postal 55-534, CP 09340, México D.F., México; Universidad Autónoma del Estado de México, Facultad de Química, Paseo Colón intersección Paseo Tollocan S/N, CP 50120, Toluca, Estado de México, México.
Vargas
Rubicelia
R
Rojas-Hernández
Alberto
A
Ramírez-Silva
Ma Teresa
MT
Galván
Marcelo
M