Author/Authors :
Zabarjad-Shiraz، Nader نويسنده Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran Zabarjad-Shiraz, Nader , Samadizadeh، Marjaneh نويسنده Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran Samadizadeh, Marjaneh , Khazaei، Leila نويسنده Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran Khazaei, Leila
Abstract :
The structures of diazocines, a fascinating analogues of [8]-annulenes, were optimized at HF/6-31+G** level of theory without any symmetry constrain. Then, the relative stabilities of isomers were calculated. The results showed that optimized isomers were in tub-shaped structures. Among isomers, 1,3-diazosine (DAZ-13) was the most stable isomer and the DAZ-12 was the least stable one. The compounds were forced to be planar, during which the relative energies increased about 20 kcal/mol in comparison with corresponding non-planar structures.
