Accession Number:

AD0626821

Title:

ELECTRONIC STRUCTURE OF PHENYLAZIDE AND OF SOME OF ITS DERIVATIVES,

Descriptive Note:

Corporate Author:

HOLMAN (JOHN F) CO INC WASHINGTON D C

Personal Author(s):

• Favini,Giorgio

Report Date:

1965-12-01

Pagination or Media Count:

16.0

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

Descriptors:

• *EXPLOSIVES
• *MOLECULAR ORBITALS
• AZIDES
• MOLECULAR STRUCTURE
• AZIDES
• ELECTRONS
• CHEMICAL BONDS
• DIPOLE MOMENTS
• PERTURBATION THEORY
• BENZENE
• ITALY

Subject Categories:

• Organic Chemistry
• Ammunition and Explosives

Distribution Statement:

APPROVED FOR PUBLIC RELEASE