MP2, DFT and ab initio calculations on thioxanthone
β Scribed by Alireza Salimi Beni; Alireza Najafi Chermahini; Hashem Sharghi; Setareh Mirzaei Monfared
- Book ID
- 113880481
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 362 KB
- Volume
- 82
- Category
- Article
- ISSN
- 1386-1425
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π SIMILAR VOLUMES
The structures and relative energies for the basic conformations of silacyclohexane 1 have been calculated using HF, RI-MP2, RI-DFT and MM3 methods. All methods predict the chair form to be the dominant conformation and all of them predict structures which are in good agreement with experimental dat
## Abstract __Ab initio__ SCF calculations are reported for the porphin molecule. The positions of the central protons have been optimized, and the equilibrium geometry is found to be a linear NH β HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally