Quantum-chemical study of triindolylmethylium salts dissociation in comparison with triphenyl-methyl chloride and its derivatives

Autor:	S. N. Lavrenov, E. E. Bykov, Maria N. Preobrazhenskaya, N. D. Chuvylkin
Rok vydání:	2012
Předmět:	Quantum chemical Triphenylmethane Organic Chemistry Inorganic chemistry Medicinal chemistry Chloride Heterolysis Dissociation (chemistry) chemistry.chemical_compound chemistry medicine Density functional theory Crystal violet medicine.drug
Zdroj:	Chemistry of Heterocyclic Compounds. 47:1225-1229
ISSN:	1573-8353 0009-3122
Popis:	Quantum-chemical calculations have been carried out of heterolytic dissociation energies of a series of tri(1H-indol-3-yl)methylium compounds with different counter-ions within the framework of density functional theory, using the functional B3LYP in the basis 6-31 + G(d). The results obtained have been compared with data calculated for unsubstituted triphenylmethane derivatives (triphenylmethylium chloride and methanesulfonate) and also for tri(4-dimethylaminophenyl)methylium chloride (crystal violet). Ionicity of tri(indol-3-yl)methylium salts is compared with that of crystal violet chloride and triphenylmethane derivatives.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f6ef21930c7bb18a539e6dbdedab9235 https://doi.org/10.1007/s10593-012-0897-2 Zobrazit plný text záznamu Plný text ve formátu PDF