AI Article Synopsis
- The study investigates how thymol blue can dimerize using both theoretical calculations (ab initio and force field) and compares these findings with experimental data.
- It identifies a stable dimer structure that supports the formation of hydrogen bonds in both vacuum and water environments, aligning with the proposed experimental protonated state.
- The research highlights that the CVFF force field effectively qualitatively captures the behavior of thymol blue compared to the MM3 force field and ab initio results.
Article Abstract
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.
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| http://dx.doi.org/10.1016/j.talanta.2006.05.084 | DOI Listing |
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