MM3 calculations of aromatic heterocyclic compounds: sulfur-nitrogen containing molecules
β Scribed by Linrong Yang; Norman L. Allinger
- Book ID
- 114142007
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 818 KB
- Volume
- 370
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Highβlevel __ab initio__ calculations have been performed on __N__βmethylβ__N__βmethyleneammonium and related compounds to obtain accurate rotational barriers, structures, and vibrational frequencies. The 6β31G\*\* basis set has been utilized at the HartreeβFock level of theory for thes
Ab initio calculations have been carried out on s-trans-Nvinylmethyleneammonium, pyridinium, and related compounds to obtain rotational barriers, structures, and vibrational frequencies. The restricted Hartree-Fock (RHF) level of theory with 6-31G\*\* basis set was used for these calculations. In ad