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Local Structureand Electronic State of Technetiumin Pentacarbonyl Hydride TcH(CO)5

Anna KrotLomonosov Moscow State University , , Leninskiye Gory, 1 build. 3 ,Daniil A. NovichkovLomonosov Moscow State University , , Leninskiye Gory, 1 build. 3 ,A. P. SakhonenkovaKhlopin Radium Institute , 2-i Murinskii pr. 28 , ,E. S. BabitovaKhlopin Radium Institute , 2-i Murinskii pr. 28 , ,A. A. BrechalovKhlopin Radium Institute , 2-i Murinskii pr. 28 , ,Elena Yu. TupikinaSaint-Petersburg State University , 7-9 Universitetskaya emb., ,A. E. MiroslavovOzyrsk Technological Institute of the National Research Nuclear University , Pobedy pr., 48 , ,Alexander L. TrigubNational Research Center “Kurchatov Institute” , Kurchatova sq., 1 ,Stepan N. KalmykovLomonosov Moscow State University , , Leninskiye Gory, 1 build. 3 ,Petr I. MatveevLomonosov Moscow State University , , Leninskiye Gory, 1 build. 3 ,

2026en

Ochiq kirish: yoʻq

ABI

Annotatsiya

Technetium pentacarbonyl hydride 99TcH(CO)5 was studied using X-ray absorption spectroscopy at the Tc K-edge, complemented by a series of 99TcX(CO)5 (X = Cl, Br, I, 99Tc(CO)5) as the references. Experimental Tc K-edge XANES and EXAFS data were interpreted with the aid of density functional theory and advanced spectral modeling. EXAFS analysis of liquid pentacarbonyl hydride showed that the Tc-C and Tc-O interatomic distances in the molecule of this complex were close to those in 99Tc2(CO)10. The Tc K-edge XANES fingerprint and the first-shell EXAFS responses are largely controlled by the carbonyl coordination, whereas the nature of the X ligands in a series of 99TcX(CO)5 (X = Cl, Br, I, 99Tc(CO)5) exerts only a secondary role. The combined experimental and computational results further elucidate the factors underlying the enhanced stability of 99TcH(CO)5 toward carbonyl substitution.

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DOI: 10.1021/acs.jpca.6c02103

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