✦ LIBER ✦
The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules
✍ Scribed by Carlo Petrongolo; Jacopo Tomasi
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 448 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Rcccivcd 2 Jcnnxry 1973
A compnrison between ab initio and CNDO/Z methods is made both in the elecuostatic and in the SCF approsimation, in order to obtain ;L description of the protonation process of orpnic cycles. From the elcctrostztic CNDO results it is possible to get a sufticicntly reliable picture of the whole protonation process.