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• W1978107118 abstract "A mixed-ligand Cr(III) complex with 2-(2-hydroxyphenyl)benzimidazole, 1,10-phenanthroline and isophthalic acid, [Cr(pbm)2(phen)]X0.5 (1X0.5) (Hpbm = 2-(2-hydroxyphenyl)benzimidazole; phen = 1,10-phenanthroline; H2X = isophthalic acid) has been prepared by heating in aqueous solution and characterized, and the geometric structure and spectroscopic properties, investigated experimentally and theoretically by using the density functional theory level (DFT) and the time-dependent density functional theory level (TDDFT). The theoretical–experimental agreement is satisfactory. Further theoretical analyses of electronic structure and molecular orbitals have demonstrated that the low-lying absorption bands in UV–Vis spectrum are mainly π → π∗ ligand-to-ligand charge transfer transition (LLCT) and or π → (dz2-dx2-y2-dyz) ligand-to-metal charge transfer transition (LMCT) in nature." @default.
• W1978107118 created "2016-06-24" @default.
• W1978107118 creator A5000835178 @default.
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• W1978107118 date "2009-05-01" @default.
• W1978107118 modified "2023-10-16" @default.
• W1978107118 title "Synthesis, X-ray crystal structure, DFT- and TDDFT-based spectroscopic property investigations on a mixed-ligand chromium(III) complex, bis[2-(2-hydroxyphenyl)benzimidazolato]-(1,10-phenanthroline)chromium(III) isophthalate" @default.
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• W1978107118 doi "https://doi.org/10.1016/j.ica.2008.09.048" @default.
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