A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion

作者：Guzow Katarzyna; Milewska Magda; Czaplewski Cezary; Wiczk Wieslaw^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2010, 75(2): 773-781.

DOI：10.1016/j.saa.2009.11.053

• DFT
• Quantum chemistry
• Benzoxazole
• Zn complexes
• UV spectra

The structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion were Studied using a DFT and TD DFT methods with def2-TZVP basis set. It was shown that the type of functional used (B3-LYP or pbe0) implemented in TURBOMOLE package does not have essential influence on the geometry (small differences in bond length, valence and dihedral angles) of studied compounds in both ground and excited states. However, significant differences were obtained for the position of vertical absorption and emission transition but not for the oscillator strength of transition. Application of pbe0 functional seems to reproduce better the experimental spectrum.

• 出版日期2010-2