کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417751 | 1506951 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure and vibrational spectra of indole and 5-aminoindole by density functional theory and ab initio Hartree-Fock calculations
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کلمات کلیدی
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 indole and 5-aminoindole by density functional theory and ab initio Hartree-Fock calculations Molecular structure and vibrational spectra of indole and 5-aminoindole by density functional theory and ab initio Hartree-Fock calculations](/preview/png/5417751.png)
چکیده انگلیسی
The molecular geometry and vibrational frequencies of indole and 5-aminoindole in the ground state have been calculated by using the Hartree-Fock and density functional method with 6-311++G(d,p) basis set. The optimized geometrical parameters obtained by DFT calculations are in good agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of indole and 5-aminoindole with the calculated results by density functional and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The theoretical spectrograms for FT-IR spectrum of 5-aminoindole have been constructed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 850, Issues 1â3, 15 February 2008, Pages 84-93
Journal: Journal of Molecular Structure: THEOCHEM - Volume 850, Issues 1â3, 15 February 2008, Pages 84-93
نویسندگان
N. Sundaraganesan, H. Umamaheswari, B. Dominic Joshua, C. Meganathan, M. Ramalingam,