کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236334 | 1495288 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2â²-bipy)2Cl2](Cl)0.38(PF6)0.62
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2â²-bipy)2Cl2](Cl)0.38(PF6)0.62 Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2â²-bipy)2Cl2](Cl)0.38(PF6)0.62](/preview/png/1236334.png)
چکیده انگلیسی
A new octahedral chromium(III) complex having 2,2â²-bipyridine as ligand system was synthesized in methanol. Single crystal X-ray diffraction analysis shows that it possesses non-stoichiometry in its anionic primary covalency. It has also been studied by elemental analyses, optical spectroscopy (UV-vis, IR) and magnetic susceptibility data. DFT calculations (with B3LYP functional and double-ξ quality LANLDZ(D95V) basis set) were carried out to interpret the electronic and infrared spectra of the complex. The DFT optimized geometric structure for the complex is compared with the X-ray crystallographic data; the theory-experiment agreement is satisfactory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 882-886
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 882-886
نویسندگان
Tapas Kar, Meng-Sheng Liao, Susobhan Biswas, Saikat Sarkar, Kamalendu Dey, Glenn P.A. Yap, Kevin Kreisel,