کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236276 | 1495288 | 2006 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on vibrational spectra of some mixed carbonyl-halide complexes of Osmium(II)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The vibrational spectra of Os(CO)62+ and some of its mixed carbonyl-halide complexes, cis-Os(CO)2X42â, fac-Os(CO)3X3â and Os(CO)5X+ (XÂ =Â F, Cl, Br and I), have been systematically investigated by ab initio RHF and density functional B3LYP methods with LanL2DZ and SDD basis sets. The calculated vibrational frequencies of complexes Os(CO)62+, cis-Os(CO)2X42â and fac-Os(CO)3X3â are evaluated via comparison with the experimental values. In infrared frequency region, the C-O stretching vibrational frequencies calculated at B3LYP level with two basis sets are in good agreement with the observed values with deviations less than 5%. In the far-infrared region, the B3LYP/SDD method achieved the best results with deviations less than 9% for Os-X stretching and less than 8% for Os-C stretching vibrational frequencies. The vibrational frequencies for Os(CO)5X+ that have not been experimentally reported were predicted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 501-510
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 501-510
نویسندگان
Jianying Zhao, Yu Zhang, Guodong Tang, Longgen Zhu,