Crystal and Molecular Structure of [TcCl(CO)5] and [TcBr(CO)5]. Correlations with the Reactivity and Electronic Structure

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The crystal and molecular structures of [TcCl(CO)5] and [TcBr(CO)5] were determined. The compounds crystallize in the rhombic system, space group Pnma; a = 11.6757(18) and 11.9564(18) Å, b = 11.7365(14) and 11.7250(18) Å, c = 6.0407(7) and 6.2020(15) Å, V = 827.77(19) and 869.5(3) Å3, respectively; Z = 4. The structural data for pentacarbonyl halides were compared in the series Mn-Tc-Re and Cl-Br-I. Quantum-chemical calculations of the compounds [TcX(CO)5] (X = F, Cl, Br, I) and of the anion [TcCl3(CO)3]2− were made. A correlation between the geometry, electronic structure, and reactivity of the complexes is considered.

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