کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1233137 968804 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical studies of molecular structure, electronic structure, spectroscopic properties and the ancillary ligand effect: A comparison of tris–chelate ML3-type and ML2X-type species for gallium(III) complexes with N,O-donor phenolic ligand, 2-(2-hydroxy
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Theoretical studies of molecular structure, electronic structure, spectroscopic properties and the ancillary ligand effect: A comparison of tris–chelate ML3-type and ML2X-type species for gallium(III) complexes with N,O-donor phenolic ligand, 2-(2-hydroxy
چکیده انگلیسی

Two Ga(III) complexes with main ligand, 2-(2-hydroxyphenyl)benzothiazole (HL′), namely mixed-ligand ML2X-type [GaL′2X′] (1) (HX′ = acetic acid, as ancillary ligand) and the meridianal tris–chelate [GaL′3] (2) have been investigated by the density functional theory (DFT/TDDFT) level calculations. Both 1 and 2 can be presented as a similar “mixed-ligand ML2X-type” species. The molecular geometries, electronic structures, metal–ligand bonding property of Ga–O (N) (main ligand), Ga–O (N) (ancillary ligand) interactions, and the ancillary ligand effect on their HOMO–LUMO gap, their absorption/emission property, and their absorption/emission wavelengths/colors for them have been discussed in detail based on the orbital interactions, the partial density of states (PDOS), and so on. The current investigation also indicates that it is quite probable that by introduction of different ancillary ligands, a series of new mixed-ligand ML2X-type complexes for group 13 metals can be designed with their absorption/emission property and the absorption/emission wavelengths and colors being tuned.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 78, Issue 2, February 2011, Pages 809–817
نویسندگان
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