Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory
| Autor: | E. Sailatha, G.R. Ramkumaar, S. Gunasekaran, M. Suhasini |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Chemistry
Organic Chemistry Enthalpy Analytical chemistry Potential energy Heat capacity Molecular physics Analytical Chemistry Inorganic Chemistry Atomic orbital Physics::Atomic and Molecular Clusters Density functional theory Physics::Chemical Physics Ionization energy HOMO/LUMO Spectroscopy Natural bond orbital |
| Zdroj: | Journal of Molecular Structure. 1100:116-128 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2015.07.003 |
| Popis: | The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000–450 cm − 1 and 4000–50 cm − 1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6–31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13 C and 1 H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO–LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations. |
| Databáze: | OpenAIRE |
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