کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419215 | 1506991 | 2006 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectra of adamantanes X10H16 and diamantanes X14H20 (X=C, Si, Ge, Sn): A theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Optimized geometrical parameters are obtained for adamantanes (X10H16) and diamantanes (X14H20) (X=C, Si, Ge, Sn) using B3LYP method with 6-311G** and/or LANL2DZ basis sets. For carbon compounds Hartree-Fock (HF) and MP2 methods are also used for the study. The harmonic vibrational frequencies are obtained for all the molecules at their respective optimized geometries. The algorithm for the scaled quantum mechanical (SQM) method reported from our lab is modified to include Pulay's scaling procedure. Experimental frequencies of adamantane (X=C) and four of its isotopomers with different symmetry point groups are fitted to the calculated harmonic frequencies to get suitable scale factors for the diagonal local force constants. These scale factors are used to predict the experimental vibrational frequencies of adamantane and diamantane. The assignments are proposed for all fundamentals of the title compounds based on normal coordinate analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 766, Issues 2â3, 15 August 2006, Pages 125-135
Journal: Journal of Molecular Structure: THEOCHEM - Volume 766, Issues 2â3, 15 August 2006, Pages 125-135
نویسندگان
Gnanasekaran Ramachandran, Sadasivam Manogaran,