APPLICATION OF DISCRETE-CONTINUUM SOLVATION MODEL IN A QUANTUM CHEMICAL STUDY OF TECHNETIUM(I) PENTACARBONYL BROMIDE DECARBONYLATION
D. A. Mal`tsev, V. I. Baranovskii
Institute of Chemistry, St. Petersburg, Russia
Keywords: technetium pentacarbonyl bromide, variational theory of reaction rates, quantum chemical calculation, density functional method
Abstract
Decarbonylation thermodynamics and kinetics of technetium pentacarbonyl bromide are studied by scanning the reaction pathway and by calculating the kinetic parameters within the variational transition state theory. Calculations are performed in the gas phase and with taking into account a solvent by two methods: continual (PCM) and discrete-continual with direct quantum chemical consideration of the nearest solvate shell. Carbon tetrachloride and water are used as the solvents.
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