کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1307146 975124 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic absorption spectroscopy and time-dependent density functional theory calculations on the nickel(II) complex of 1,4-bis(pyrrol-2-ylmethyleneamino)butane
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Electronic absorption spectroscopy and time-dependent density functional theory calculations on the nickel(II) complex of 1,4-bis(pyrrol-2-ylmethyleneamino)butane
چکیده انگلیسی

The electronic structure of the 1,4-bis(pyrrol-2-ylmethyleneamino)butane nickel(II) complex has been studied using electronic absorption spectroscopy and density functional theory (DFT) calculations. The DFT optimised structure is in excellent agreement with the X-ray crystal structure of the complex and time-dependent DFT calculations have been used to probe the nature of the transitions observed in the electronic absorption spectrum.

The electronic absorption spectrum of nickel(II) complexes of tetradentate ligands based on the imine condensation of pyrrol-2-carboxaldehyde with terminal alkyldiamines has been assigned using time-dependent density functional theory calculations. Excellent agreement was found between the calculations and experiments and this new understanding of electronic structure may facilitate the future design of potential radiopharmaceuticals.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Inorganica Chimica Acta - Volume 362, Issue 2, 20 January 2009, Pages 402–406
نویسندگان
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