𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Success of the NDDO method to predict conformations in conjugated systems

✍ Scribed by Hans-Joerg Hofmann; Peter Birner

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
295 KB
Volume
37
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The potential functions for the rotation about the essential single bonds in some conjugated compowds as nitrobenzene, nitrosobwwene, benzoic acid, benzamide, acrolein, furfural and phenol have been calculated using the NDDO formalism. Contrary to the known results of the &DOf2 method, the preferred conformations of these systems zre correctIy accounted l-or.

πŸ“œ SIMILAR VOLUMES

Failure of the CNDO/2 method for predict
Failure of the CNDO/2 method for predicting the conformations in some systems with β€œlocalized” bonds
✍ A. Veillard πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 307 KB

Results from the literature show that the CND0/2 method fails to represent adequately the conformational properties of the molecules &A-BH,, and their substituted derivatives, when both atoms A and B bezr one or two lone pairs. This % in contradicticn with the cIaim that the CNDO/2 method isg~rrcral