Ab initio calculation investigation on the molecular conformation of aza-bridged bis-phenanthroline macrocyclic compound

作者：Liu, HY^*; Xu, ZG; Xu, X; Ying, X; Wu, TW; Zhang, DC; Hu, XM

来源：Chemical Journal of Chinese Universities, 2003, 24(6): 1072-1075.

• aza-bridged bisphenanthroline macrocycle
• molecular conformation
• ab initio calculation

The H-1 NMR chemical shifts of aza-bridged bis-phenanthroline macrocycle (H(2)HAPP) in d-TFA solvent, with D-2h and C-2h symmetric conformation, have been calculated at RHF/6-31G** and B3LYP/6-31G** level by using ab initio GIAO method. The calculated chemical shifts of protonized H(4)HAPP(2 ) species with C-2h symmetric conformation are in good agreement with the experimental data, and the C-2h symmetric conformation optimized at B3LYP/6-31G* level is preferable. The calculated results of the harmonic vibration frequency of C-2h and D-2h geometries optimized at B3LYP/6-31G* level indicate that C-2h conformation is stable and D-2h is not stable. The electronic spectrum of protonized species H, HAPP(2 ) has also been calculated by using ab initio TDDFT method. Theoretical investigation suggests the protonized species H(4)HAPP(2 ) is of C-2h symmetry.

• 出版日期2003-6
• 单位华南师范大学; 华南理工大学