Journal
TALANTA
Volume 71, Issue 3, Pages 1061-1067Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.talanta.2006.05.084
Keywords
thymol blue; dimerization; hydrogen bonds; molecular mechanics calculations; density functional theory calculations
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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. (c) 2006 Elsevier B.V. All rights reserved.
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