Natural bond orbital analysis and density functional study of linear and bent oxo-bridged dimers of rhenium(V) |
| |
| Institution: | 1. Department of Inorganic and Radiation Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;2. Department of Theoretical Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;1. University of Silesia, Institute of Chemistry, Szkolna 9 Street, 40-007 Katowice, Poland;2. Bialystok University of Technology, Faculty of Electrical Engineering, Wiejska 45D Street, 15-351 Bialystok, Poland;1. Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences, Leninskii pr. 31, Moscow 117907, Russia;2. Moscow Technological University (Institute of Fine Chemical Technologies), Pr. Vernadskogo, 86, 119571 Moscow, Russia;3. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences, Leninskii pr. 31, bldg 4, Moscow 119071, Russia;1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, 630090 Novosibirsk, Russia;2. Department of Natural Sciences, National Research University, Novosibirsk State University, 630090 Novosibirsk, Russia;3. School of Science and Technology, Nazarbayev University, 010000 Astana, Kazakhstan |
| |
| Abstract: | The calculations using the density functional theory (DFT) method were done on two diamagnetic oxo-bridged dinuclear rhenium complexes: {Re(O)Br2(3,5-Me2pzH)2}2(μ-O)] (1) with a linear O Re–O–ReO core and {Re(O)Br(3,5-Me2pzH)}2(μ-O)(μ-3,5-Me2pz)2] (2) with a bent Re2O3 unit (pzHmonodentate N-pyrazole and pzbidentate N,N′-pyrazole ligand). The optimized geometries of 1 and 2 agree with the X-ray structures. The MO sequence is almost the same for 1 with a linear ORe–O–ReO core and 2 with a bent Re2O3 unit. The bending of Re2O3 unit in 2 is a consequence of steric congestion introduced by two coordinated 3,5-dimethylopyrazole bridging ligands. Additional information about binding in the complexes 1 and 2 was obtained by NBO analysis. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
