New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry

被引：0

作者：

Radovanovic, Marko D. ^{[1
]}

Ristic, Marija S. ^{[1
]}

Zlatar, Matija ^{[2
]}

Heinemann, Frank W. ^{[3
]}

Matovic, Zoran D. ^{[1
]}

机构：

[1] Univ Kragujevac, Fac Sci, Dept Chem, Radoja Domanovica 12, Kragujevac 34000, Serbia

[2] Univ Belgrade, Inst Chem Technol & Met, Njegoseva 12, Belgrade 11000, Serbia

[3] Univ Erlangen Nurnberg FAU, Dept Chem & Pharm, Inorgan Chem, Egerlandstr 1, D-91058 Erlangen, Germany

来源：

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY | 2022年 / 87卷 / 05期

关键词：

rhodium; EDTA; crystal structure; NBO; LFDFT; EDTA-TYPE LIGANDS; SOLUTION EQUILIBRIA; CIRCULAR-DICHROISM; STEREOCHEMISTRY; ABSORPTION; PARAMETERS; RUTHENIUM; BINDING; RHODIUM; RH(III);

D O I：

10.2298/JSC211230003R

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：561 / 573

页数：13

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