Quantum-mechanical investigation of 1-benzyl-1,4,7,10-tetraazacyclododecane: a density functional theory (DFT) treatment

In the present paper, the density functional theory (DFT) method has been done to study the structural properties, reactivity and UV-Vis, IR and NMR spectral properties of the 1-benzyl-1,4,7,10-tetraazacyclododecane molecule by using the B3LYP functional and 6-31G(d,p) basis set, as well as the optimized structure. The investigation of the structural parameters (bond lengths, bond angles, dihedral angles and bond orders) and frontier molecular orbitals (FMOs) of the compound indicates that the nitrogen atoms of the structure are more reactive than other regions of the molecule and they can attack to the various electron-poor reactants. an‎d also, the UV-Vis, IR and NMR study of the molecule shows the high accuracy of the used computational method.