ELECTRONIC STRUCTURE OF PHENYLAZIDE AND OF SOME OF ITS DERIVATIVES,
Abstract
The method of molecular orbital calculations was applied to phenylazide by calculating the electronic density, the order of the bonds and the atomic distances for the two possible structures with the linear azide group and with the angle CNN of 120 or 180 degrees, respectively. From a comparison of the theoretical and the experimentally obtained dipole moments, the first structure seems to be the most probable one. By successively applying the perturbation method, the effect of a substituent at the benzene ring in the p position with respect to the N3 group, could be evaluated and a satisfactory agreement between the theoretical and the experimentally obtained dipole moments for several p substituted phenylazides was evaluated. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1965
- Accession Number
- AD0626821
Entities
People
- Giorgio Favini