Theoretical Investigation of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepinium halids

In this work, we have performed a computational investigation on the structural, electronic and spectroscopic properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepinium halids [DBU][X] (X=F, Cl and Br)1 which have been shown in Fig. 1. Considering that, density functional theory (DFT) is an electronic structure method which is widely used in chemistry and physics for theoretical study of various properties of many compounds and their derivatives2,3, we used this method with B3LYP/6-311G(d,p) level of theory for investigation of [DBU][X].Molecular orbitals (MOs) play a central role in electron transportation in molecular devices. Therefore, the calculated values of the HOMO, LUMO and the difference between HOMO and LUMO, known as HLG energies or Egap for the [DBU]lX] were calculated and indicated in Table 1.

Keywords:

Theoretical study , Electronic properties , Halids.