کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1336136 1500249 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
چکیده انگلیسی

Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)2], [ZnL1(phen)2], [NiL2(phen)2], [ZnL2(phen)2], [NiL3(phen)2] and [ZnL3(phen)2]. These complexes were synthesized in 2014 by Raman and Mahalakshmi. Optimized structures of the studied complexes were calculated. IR and UV–Vis spectra were calculated and examined in detail. Additionally, non-linear optical (NLO) properties and natural electron configurations of the metal atoms were investigated using some quantum chemical parameters and natural bond orbital (NBO) analysis.

The optimized structures of some Zn(II) and Ni(II) phenanthroline complexes were obtained using the B3LYP method. The IR spectra of these complexes were examined in detail and the transition type for the main peak in the UV spectra of the complexes was determined in detail. FMO, NLO and MEP maps were investigated for each complexes.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polyhedron - Volume 90, 18 April 2015, Pages 139–146
نویسندگان
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