کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9769952 | 1501936 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Raman spectroscopic verification of fac-Sc(PMBP)3 by solid and solute spectra and density functional method calculation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
Two kinds of solids were obtained for Sc(PMBP)3 by precipitation from different solvents. They were light-yellow crystal and yellowish-white powder, and their melting points were 209 and 217 °C, respectively. Raman spectra of six anhydrous samples prepared from these materials were measured and classified into two types of spectral patterns. Raman solute spectra of these two materials were measured in a dilute solution of dichloromethane, in which the solute is a free molecule in a solvent cage. Their spectra were considerably similar to each other, but they indicated clear differences in some pairs of bands. One of these two molecules was concluded to be a facial form of Sc(PMBP)3, because the other constituent has been established to be a meridional form of Sc(PMBP)3 by X-ray analysis of a single crystal. Structural optimization for mer- and fac-Sc(PMBP)3 and their vibrational calculation of frequencies and intensities were carried out with the density functional method of B3LYP/6-31G**. Their computed Raman spectra were well coincident with their observed spectra. The existence of fac-Sc(PMBP)3 has been established by thermal analysis, Raman spectroscopy and ab initio calculation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 750, Issues 1â3, 15 August 2005, Pages 51-57
Journal: Journal of Molecular Structure - Volume 750, Issues 1â3, 15 August 2005, Pages 51-57
نویسندگان
Toyotoshi Ueda, Tadanobu Sawada, Yoshifumi Akama,