A systematic study of the suitability of PM3-derived molecular electrostatic potentials (MEPs) is presented. Forty-six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6-31G\* wave function, as wel
The use of molecular electrostatic potentials in the study of the protonation of toluene
β Scribed by O. Chalvet; C. Decoret; J. Royer
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- French
- Weight
- 225 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
A procedure for computing molecular electrostatic potentials (MEPs) at low computational cost is tested, Analysis of MEPs derived from SCF wavefunctions computed using STO-3G, 6-3 1G and 6-3 1 G\* basis sets reveals the marked influence of the basis set on the well depth and the location of minima.
Original auempls 10 calculate elecrrosIatic pmenlials (EPs) from semi-empirical wavcfumxions okn railed IO march either ;:b initio calculations or rcsulrs inferred from experiment. We rs-cxnmine this problem for benzene and cylosine. LWO or rhe molecules which led 10 the demise or EP studies using w
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
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