Theoretical study on the geometry and properties of trans-N-(oxabutyl-2-ene acid)-2,3-benzo-10-aza-1,4,7,13-tetraoxa-cyclopentadeca-2-ene

In this article, molecular dynamics imitation leer approach is used to opti mize the geometry of N-(oxabutyl-2-ene acid)-2,3-benzo-10-aza-1,4,7, 13-tet raoxa-cyclopentadeca-2-ene of the lowest energy. The cis- and trans-geometr ies of N-(oxabutyl-2-ene acid)-2,3 benzo-10-aza-1, 4,7, 13 -tetraoxacyclope ntadeca-2-ene were then optimized with semi empitical method AMI. The front ier orbitals of the latter isomer and electron densities were calculated, a nd vibrational frequency analysis was made. The calculated results of the g eometry of trans-N-(oxabutyl - 2 - ene acid) - 2,3 - benzo - 10 - aza - 1,4 ,7, 13 - tetraoxacyclopentadeca - 2 - ene agreed well with the results of X - ray analysis. The characteristic absorption peaks of the infrared spectr um were assigned to different kinds of bonds in the compound. The data show that trans - N (oxabutyl-2-ene acid) - 2,3 - benzo - 10 - aza- 1,4,7, 13 - tetraoxacyclopentadeca - 2 - ene has the geometry of horseshoe. The rare e arth metal cation can be embedded in a large cavity of the compound, which makes it a good complexing agent.