کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591011 | 1507005 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations](/preview/png/9591011.png)
چکیده انگلیسی
The molecular geometry and vibrational frequencies of lepidine and 2-chlorolepidine in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by HF that correspond to the experimental values of 2-cl-lepidine molecule were given. Comparison of the observed fundamental vibrational frequencies of lepidine and 2-chlorolepidine, and calculated results by density functional B3LYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 59-67
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1â3, 7 October 2005, Pages 59-67
نویسندگان
M. Kurt, Å. Yurdakul,