کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5410536 | 1506558 | 2015 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical explorations on the molecular structure and IR frequencies of 3-phenyl-1-tosyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine in view of experimental results
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structure calculations and vibrational assignments of a biologically important molecule namely, 3-phenyl-1-tosyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine have been carried out through Hartree Fock (HF/6-31G**) and density functional theory (B3LYP/6-31G**) methods. The optimized geometrical parameters, molecular electrostatic potentials (MEP), and HOMO-LUMO gaps as obtained through both methods are compared. Small value of HOMO-LUMO energy gap (~Â 0.17687Â a.u.), as obtained through both methods, indicate that the molecule is chemically highly reactive and charge transfer occur within the molecule. Further, the vibrational spectra of the molecule calculated through DFT method are assigned and compared with those of the experimental results, reported in literature. The computed vibrational assignments have been found to be fairly in good agreement with experimental values.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 212, December 2015, Pages 325-330
Journal: Journal of Molecular Liquids - Volume 212, December 2015, Pages 325-330
نویسندگان
Bindesh Kumar Shukla, Umesh Yadava, Mihir Roychoudhury,