A Quantum Chemical Study of Bismuth Compounds Thermodynamic Properties and Configuration of Pentacoordinated Organobismuth Molecules |
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Authors: | Alexei N. Pankratov Inna M. Uchaeva |
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Affiliation: | Department of Chemistry , N. G. Chernyshevskii Saratov State University , Russia |
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Abstract: | By the PM3 method, standard values of entropy, heats, and free energies of formation have been computed for a series of inorganic and organic bismuth compounds. Linear dependences P exper = b P theor (where P is any of the mentioned properties) have been stated, allowing a priori evaluation of thermodynamic characteristics of Bi-containing substances. A quantum chemical calculation reproduces well the adiabatic ionization potential of BiH 3 . Triphenyldichlorobismuth and triphenyldinitratobismuth existence in benzene solutions in the form of trigonal bipyramid with two axial chloro and nitrato ligands has been concluded. |
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Keywords: | Bismuth Compounds Configuration Quantum Chemical Evaluation Thermodynamic Properties Theory--experiment Correlation |
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