کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1309835 975223 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
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
چکیده انگلیسی

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-dyzdz2-dx2-y2-dyz) ligand-to-metal charge transfer transition (LMCT) in nature.

A Cr(III) complex with 2-(2-hydroxyphenyl)benzimidazole, 1,10-phenanthroline and isophthalic acid has been prepared, and its spectroscopic properties investigated by DFT- and TDDFT calculations.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Inorganica Chimica Acta - Volume 362, Issue 7, 15 May 2009, Pages 2167–2171
نویسندگان
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