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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Structural, spectral analysis of ambroxol using DFT methods
چکیده انگلیسی
The FT-IR and FT-Raman spectra of Ambroxol are recorded in the region 4000-450 cm−1 and 4000-50 cm−1 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
نویسندگان
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