期刊
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
卷 87, 期 5, 页码 561-573出版社
SERBIAN CHEMICAL SOC
DOI: 10.2298/JSC211230003R
关键词
rhodium; EDTA; crystal structure; NBO; LFDFT
资金
- Ministry of Education, Science and Technological Development of Republic of Serbia [451-03-9/2021-14/200122, 451-03-9/2021-14/200026]
In this study, one isomer (trans(O-5)-Na[Rh(ED3AP)]center dot 3H(2)O) was synthesized and characterized using single crystal X-ray analysis, IR, and UV-Vis spectroscopy. Computational analysis of both isomers showed consistent results. The more stable isomer was found to be trans(O-5), which was also observed in the synthesis. Excited state energy calculations correlated well with the UV-Vis spectra, particularly using the OPBE functional. Both isomers exhibited a strongly delocalized structure based on natural bonding orbital analysis. The trans(O5) geometry provided significant stabilization to the entire system and was the only isomer present in the reaction mixture.
Only one (trans(O-5)-Na[Rh(ED3AP)]center dot 3H(2)O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR and UV-Vis spectroscopy. Computational analysis of both isomers was performed with three levels of theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer by total energy and ligand field stabilization energy (LFSE) was trans(O-5) which appeared in synthesis. The calculation of excited state energies complied with UV-Vis spectra, especially with OPBE functional. The results of excited state energy pointed out the dif-ferences among isomers in means of a splitting pattern of (1)T(2)g excited state term. Both isomers have a strongly delocalized structure, according to the nat-ural bonding orbital (NBO) analysis. The trans(O5) geometry has the stabiliz-ation of the whole system for roughly 87 kJ/mol and makes this isomer as the only one present in the reaction mixture.
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