Irbesartan: FTIR and Raman spectra. Density functional study on vibrational and NMR spectra
β Scribed by Carlos A. Franca; Susana B. Etcheverry; Reinaldo Pis Diez; Patricia A. M. Williams
- Book ID
- 102424362
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 204 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0377-0486
- DOI
- 10.1002/jrs.2282
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π SIMILAR VOLUMES
Density functional theory with the combined Becke3-LYP exchangeαcorrelation energy w Ε½ . x Ε½ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ε½ . molecular parameters geometries, rotational constants, dipole moments and vibrational Ε½ . IR spectra harmonic wavenumb
The harmonic vibrational spectrum of was calculated using density functional theory at the B3LYP and LDA C 70 levels using both 6-31G\* and 3-21G basis sets in symmetry. The calculations were performed analytically by D 5h solving the coupled-perturbed Kohn-Sham equations. The calculated vibrational