Theoretical studies on the structures and ECD spectra properties of binanyl-pyrene derivatives
In this work,the s-binanyl-pyrene is selected as the research object.Then the structure of s-bi-nanyl-pyrene in the gas phase,as well as the dihedral angle of binaphthalene,energy gap,electronic circular dichroism(ECD)spectra and other properties were investigated by using the density functional theory method.On this basis,we systematically investigated the solvent effects and substituent effects of s-binanyl-pyrene.Our results indicated that,for s-binanyl-pyrene in benzene,carbon tetrachloride,chloroform,cyclohexane and water,the obtained structures and ECD spectra are very similar.However,among the substituting groups of methyl,chlorine,phenyl,hydroxy and methoxy on s-binanyl-pyrene,structure and ECD spectra properties will be adjusted by the phenyl group.
Binanyl-pyrene based derivativesMolecular structureDensity functional theoryECD spectra
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