Chen Zhao
2007
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Journal
Chemical Journal of Chinese Universities-chinese
Abstract
The geometric configurations of tris{5-[(2′-fluoro-4′-bromo-benzylidene)-amino]-quinolin-8-ol} aluminum(AlA3) and 5-[(2′-fluoro-4′-bromo-benzylidene)-amino]-quinolin-8-ol were optimized by PBE0 method.The electronic spectra of the complex and ligand were calculated by TDDFT method.It is indicated from the calculation that:(1) for the larger Pauli repulsion of ligand,the interaction energy of AlA3 is weaker than that of tris(8-hydroxy quinolinato)aluminum(AlQ3);(2) the maximal absorption wavelength of AlA3,which is assigned to charge transfer between different quinolin-8-ol,is the characteristic band of AlQ3 analogue.The decrease of LUMO energy results in a red shift in electronic absorption spectrum compared to that of AlQ3;(3) the 269 nm band is assigned to charge transfer from CN group to quinolin-8-ol.