Designed nucleophilic attack based on molecular electrostatic potential
✍ Scribed by György M. Keserü; Mária Kajtár-Peredy; Gábor Náray-Szabó
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- French
- Weight
- 280 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0040-4039
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📜 SIMILAR VOLUMES
A new approach for the calculation of electrostatic potential derived atomic charges is presented. Based on molecular orbital calculations in the PRDDOrM approximation, the new parametrized electrostatic potential Ž . PESP method is parametrized against ab initio MP2r6᎐31G\*\* calculations. For a da
In part I of this series, the PESP parameterized electrostatic . potential method was described and applied to the calculation of electrostaticpotential-derived charges for a wide variety of organic and inorganic systems. Based on PRDDOrM wave functions and parameterized against ab initio MP2r6-31G