Ab initio study of the molecular electrostatic potential of monocyclic and bicyclic azines
β Scribed by Humberto J. Soscun M; Yosslen Aray; Juan Murgich; Alan Hinchliffe
- Book ID
- 113258504
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 597 KB
- Volume
- 307
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The molecular electiosmtic potential of tie dimethyl phosphate anion in its most stable confom~atioa is evaluated witi ab ini& ST0 3G wavefunctions. The anionic oxygens arc seen to be surrounded by a circulv zone of IVZdy ca~,tant negative potential whereas discrete smaller potential wells occur in
## Abstract The electrostatic potentials of 21 molecules containing different functional groups has been computed at the __ab initio__ RHF/6β31G\* level on a series of solvent accessible surfaces and compared with MNDO, AM1, and PM3βderived pontentials. We analyzed in detail the distribution of ele
The electrostatic mokcular potentials arising from ab initio LCAO SCF -wavefunctions with two different gaussian basis sets are used to discuss the protonation of formamide. Oxygen pmtonation is clearly favoured. It h,as been suggested recently [l] that an approach to reactivity and in particular to