QUANTUM-CHEMICAL STUDY OF TRIINDOLYLMETHYLIUM SALTS DISSOCIATION IN COMPARISON WITH TRIPHENYLMETHYL CHLORIDE AND ITS DERIVATIVES

Authors

  • Е. Е. Быков G. F. Gauze Research Institute for New Antibiotics, Russian Academy of Medical Sciences
  • Н. Д. Чувылкин N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
  • С. Н. Лавренов G. F. Gauze Research Institute for New Antibiotics, Russian Academy of Medical Sciences
  • М. Н. Преображенская G. F. Gauze Research Institute for New Antibiotics, Russian Academy of Medical Sciences

DOI:

https://doi.org/10.1007/1367

Keywords:

triindolylmethylium salts, heterolytic dissociation, quantum-chemical calculations, B3LYP/6 31 G(d) methods

Abstract

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.

Authors: E. E. Bykov, N. D. Chuvylkin, S. N. Lavrenov, and M. N. Preobrazhenskaya.

English translation in Chemistry of Heterocyclic Compounds, 2011, 47 (10), pp 1225-1229

http://link.springer.com/journal/10593/47/10/page/1

 

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Published

2013-12-13

Issue

No. 10 (2011)

Section

Original Papers