Semiempirical calculations of the ESCA chemical shifts of nitrogen atoms in a chemical environment: failure of the PM3 and AM1 methods
✍ Scribed by Z.B. Maksić; D. Kovaček; K. Kovačević; Ž. Medven
- Book ID
- 114142281
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 887 KB
- Volume
- 304
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Twenty one conformationally fixed amines and their __N__,__N__‐dimethyl derivatives were obtained commercially or synthesized. These included __cis__ and __trans__ 4‐__t__‐butyl cyclohexylamine, 2‐__exo__ and 2‐__endo__ norbornylamine, 2‐adamantylamine, 4‐phenylpiperidine, 1‐napthylamin
## Abstract The AM1 and PM3 potential energy surfaces of cyclopentane have been compared and the energy difference between two (boat and chair) cyclohexane conformers analyzed. The effects of reparameterization and different core‐repulsion functions (CRFs) have been studied. The HH, CH, and CC C