The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311CG\*\* level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been ana
The Polymorphism of Indomethacin: An Analysis by Density Functional Theory Calculations
โ Scribed by Clare Aubrey-Medendorp; Matthew J. Swadley; Tonglei Li
- Publisher
- Springer US
- Year
- 2007
- Tongue
- English
- Weight
- 396 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0724-8741
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc
Relative conformational energies of n-butane, n-pentane and n-hexane were calculated by the DFT method (Becke's exchange and Lee, Yang and Parr's correlation functionals) with the 6-31G \* basis set. The calculated energies were compared with experimental values and ab initio calculations. The DFr r