A study has been made of the energy surface as the conformation of the side chain is varied in the protonated form of phenethylamine and amphetamine. The calculations use ab initio methods in the molecular orbital approximation to find the waveftmction and the energy. The most stable configuration o
The electronic structure and conformation of dimethylaminobenzonitrile
β Scribed by Sherif A. Kafafi; John P. LaFemina; Gregory K. Schenter
- Publisher
- Springer
- Year
- 1992
- Tongue
- English
- Weight
- 459 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1040-0400
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A density functional calculation of the structural and electronic properties of polytetrafluoroethylene systems with several different dihedral angles is presented using two different local density approximations, the GasparαKohnαSham and the Β΄αΉerdewαZunger. All the geometrical parameters were opti
## Abstract From the photoelectron spectra of benzonorbornadiene (**1**) and its 9βisopropylidene derivative (**2**) the energy and an approximate wave function for the highest occupied orbitals is obtained. With these results the differential reactivity of the systems in __DielsβAlder__ additions
Poly(aniline) is a subject of considerable scientific and technological interest. Its homologs such as poly(m-chloroaniline) potentially offer similar physical-chemical properties. In this work we present a comparative theoretical study between aniline and the m-chloroaniline species at several leve