کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1237657 | 968903 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and vibrational assignment of beryllium acetylacetonate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structure of beryllium acetylacetonate, Be(acac)2, was fully optimized at the B3LYP (using the 6-31G*, 6-311G*, and 6-311++G(3df,2p) basis sets), Hartree-Fock, and the Möller-Plesset (using the 6-31G* basis set) levels. The frequency and intensity of the vibrational bands of Be(acac)2 and its 1,3,5-13C; 2,4-13C; 3-2H; 3-2H-2,4-18O derivatives were obtained at the B3LYP level using 6-311G* basis set. We also calculated the anharmonic frequencies at the B3LYP/6-311G* level of theory for Be(acac). The calculated frequencies are compared with the experimental Fourier transform IR and Raman spectra. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. The scaled theoretical frequencies and the structural parameters are in excellent agreement with the experimental data. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes. Four bands at the 1042, 826, 748, and 480Â cmâ1 are found to be mainly due to the metal-oxygen stretching motions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 73, Issue 2, 15 July 2009, Pages 342-347
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 73, Issue 2, 15 July 2009, Pages 342-347
نویسندگان
Sayyed Faramarz Tayyari, Tayyebeh Bakhshi, Maryam Ebrahimi, Robert Erik Sammelson,