Structures Of Different Conformations Research Articles

Quantum-chemical study of electronic structure and enthalpy of decomposition of azodicarbonamide

Azodicarbonamide (ADA) is widely used in industry as a blowing agent in the production of foamed plastics, artificial leathers, and foamed polyvinyl chloride [i]. One of the possible means for regulating the process of ADA decomposition is catalysis by compounds of various metals [2]. In investigating the mechanism of ADA decomposition, it is important to understand the features of the electronic structure of the azodicarbonamide and the reasons for the catalytic effects of metal ions in this process. In this connection, we have investigated the spatial structure of different conformers of ADA and its chelates with zinc ion and zinc oxide, using the SCF--LCAO-MO method in the CNDO/2 approximation [3]. The calculations of the conformers were performed with complete optimization of the geometry in accordance with a program using the gradient method to find the minimum in the total energy [4]. In calculating the enthalpy of ADA decomposition, we used the MINDO/3 method [5].

Is it possible to determine the structure of different conformers in hexafluoropropene by means of molecular spectroscopy ?

Is it possible to determine the structure of different conformers in hexafluoropropene by means of molecular spectroscopy ?