کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1408394 | 1501927 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A density functional study of the electronic and geometrical structures of [RuCl2(PPh3)2(HPz)2] isomers and electronic spectrum of cis, cis, cis complex
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The five possible isomers of the [RuCl2(PPh3)2(HPz)2] were studied by DFT method. The isomer formed in the course of synthesis has lowest energy. The electronic spectrum of cis,cis,cis-[RuCl2(PPh3)2(HPz)2] was calculated by the TDDFT method with the PCM model in the solvent. On the basis of calculations the low energy band at 471 nm was assigned as LF transition, the band at 349Â nm has MLCT character, the broad band with the shoulder at 270 nm results from LMCT, MLCT and intraligand/interligand LLCT transitions character.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 784, Issues 1â3, 20 February 2006, Pages 169-176
Journal: Journal of Molecular Structure - Volume 784, Issues 1â3, 20 February 2006, Pages 169-176
نویسندگان
M. Jaworska, J.G. Malecki,