The molecular structure of toluene
✍ Scribed by Frank Pang; James E. Boggs; Péter Pulay; Géza Fogarasi
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 570 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
We have performed an exhaustive theoretical study, using a density functional theory (DFT) and ab initio techniques, of the possible isomers of the OH-toluene-O 2 radical. DFT calculations of the all electron type using the hybrid B3LYP approach and 6-31G \* orbital basis set were employed. In addit
Two kinds of sixfold internal rotational configurations of toluene, para-fluorotoluene, para-chlorotoluene, and 4-methylpyridine were calculated using Hartree-Fock (HF), second-order Møller-Plesset (MP2), and Beck's three parameter hybrid functional using the LYP correlation functional (B3LYP) theor