HF–DFT calculations of 14N and 35Cl quadrupole coupling constants on optimized molecular structures of pyridine and the monochloropyridines
✍ Scribed by W.C Bailey
- Book ID
- 114141341
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 98 KB
- Volume
- 541
- Category
- Article
- ISSN
- 0166-1280
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14 N and 33 S nuclear quadrupole coupling constants have been calculated for optimized molecular structures of thiazole. For nitrogen, the B3PW91/6-311+G (df, pd) model was used to calculate of the electric field gradients, and for sulfur, the B3LYP/6-311G (3df, 3p) model. The best results are obtai
The results of electrostatic calculations of the lattice energies of crystals formed from linear hydrogen-bonded chains of HCN molecules are reported. Two types of crystal structures are considered: one in which the chains are aligned with their dipole moments parallel, and the second where alternat