Ab initio Calculation Investigation on the Molecular Conformation of Aza-bridged Bis-phenanthroline Macrocyclic Compound

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (6): 1072.

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Ab initio Calculation Investigation on the Molecular Conformation of Aza-bridged Bis-phenanthroline Macrocyclic Compound

LIU Hai-Yang¹, XU Zhi-Guang^1,3, XU Xuan³, YING Xiao², WU Ting-Wan², ZHANG De-Cong¹, HU Xi-Ming¹, WANG Wen-zhu⁴

1. Department of Applied Chemistry;
2. Department of Physics, South China University of Technology, Guangzhou 510640, China;
3. Department of Chemistry, South China Normal University, Guangzhou 510631, China;
4. Department of Chemistry, Tamkang University, Taibei 25137, China

Received:2002-06-26 Online:2003-06-24 Published:2003-06-24

Abstract

Abstract: The ¹HNMR chemical shifts of aza-bridged bis-phenanthroline macrocycle(H₂HAPP) in d-TFA solvent, with C_2h and C_2h symmetric conformation, have been calculated at RHF/6-31G^** and B3LYP/6-31G^** level bYUsing ab initio GIAO method. The calculated chemical shifts of protonized H₄HAPP²⁺ 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^* leveLIs preferable. The calculated results of the harmonic vibration frequency of C_2h and C_2h geometries optimized at B3LYP/6-31G * leveLIndicate that C_2h conformation is stable and C_2h is not stable. The electronic spectrum of protonized species H₄HAPP²⁺ has also been calculated bYUsing ab initio TDDFT method. TheoreticaLInvestigation suggests the protonized species H₄HAPP²⁺ is of C_2h symmetry.

Key words: Aza-bridged bisphenanthroline macrocycle, Molecular conformation, Ab initio calculation

CLC Number:

O641

TrendMD:

LIU Hai-Yang, XU Zhi-Guang, XU Xuan, YING Xiao, WU Ting-Wan, ZHANG De-Cong, HU Xi-Ming, WANG Wen-zhu. Ab initio Calculation Investigation on the Molecular Conformation of Aza-bridged Bis-phenanthroline Macrocyclic Compound[J]. Chem. J. Chinese Universities, 2003, 24(6): 1072.

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Ab initio Calculation Investigation on the Molecular Conformation of Aza-bridged Bis-phenanthroline Macrocyclic Compound

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