STUDYING THE ELECTRONIC STRUCTURE OF TRINUCLEAR MOLYBDENUM CLUSTER SULFIDES WITH {Mo3S4} AND {Mo3S7} CORES BY X-RAY SPECTROSCOPY

• Published in: Journal of structural chemistry 2021-06, Vol.62 (6), p.853-864
• Main Authors: Fedorenko, A. D., Semushkina, G. I., Peregudova, N. N., Lavrukhina, S. A., Gushchin, A. L., Fomenko, Ya. S., Sokolov, M. N., Gusel′nikov, A. V., Kalinkin, A. V., Nikolenko, A. D., Ivlyushkin, D. V., Zavertkin, P. S., Mazalov, L. N.
• Format: Article
• Language: English
• Subjects: Atomic; Atomic interactions; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Clusters; Electronic structure; Inorganic Chemistry; Molecular; Molecular orbitals; Molybdenum; Optical and Plasma Physics; Photoelectrons; Physical Chemistry; Quantum chemistry; Solid State Physics; X ray absorption; X ray photoelectron spectroscopy; X-ray spectroscopy
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476621060056

A comprehensive study of the electronic structure of trinuclear molybdenum complexes (NH 4 ) 2 [Mo 3 S 13 ] and [Mo 3 S 7 (dtc) 3 ]Br with cluster core {Mo 3 S 7 } and [Mo 3 S 4 (tu) 8 H 2 O]Cl 4 complexes with cluster core {Mo 3 S 4 } is conducted by X-ray emission spectroscopy (XES), X-ray photoelectron spectroscopy (XPS), X-ray absorption near edge structure (XANES) spectroscopy, and quantum chemistry methods. Data were obtained on the partial atomic composition of the highest occupied molecular orbitals and unoccupied molecular orbitals and the nature of atomic interactions within cluster cores.