Hooriye Yahyaei
Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
[ 1 ] - A Computational Study on the Configurational Behaviors of Dihalodiazenes and their Analogues Containing P and As Atoms
In this research, we report the results of DFT calculations using xc-hybrid functional, B3LYP and employ NBO interpretation to investigate the stereoelectronic effects. Electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. Factors determining the thermodynamically stable molecular struct...
نویسندگان همکار