کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5160113 | 1501673 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, spectral analysis of ambroxol using DFT methods
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The FT-IR and FT-Raman spectra of Ambroxol are recorded in the region 4000-450Â cmâ1 and 4000-50Â cmâ1 respectively. Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(2d,3p) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to the simulated spectra of the title compound, which show excellent agreement with the observed spectra. The frontier orbital energy gap and dipole moment, illustrates the high reactivity of the title molecule. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analysed using natural bond orbital (NBO) analysis. Molecular electrostatic potential (MEP), the electronic properties were performed by time-dependent DFT (TD-DFT) approach, and HOMO-LUMO energy levels are also constructed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1144, 15 September 2017, Pages 379-388
Journal: Journal of Molecular Structure - Volume 1144, 15 September 2017, Pages 379-388
نویسندگان
P. Rajesh, S. Gunasekaran, A. Manikandan, T. Gnanasambandan,