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《Sichuan University of Arts and Science Journal》 2013-05
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A Theoretic Study of 2,4,6-3{4-(4-Hydroxyl Ethoxy) Benzene Methylene Amino} S-triazine Molecule Structure,Spectrum and Thermodynamic Properties

CHEN Zi-ran;LI Wei-min;DENG Xiu-hua;Architecture and Environmental Engineering Department of Sichuan Vocational and Technical College;Mathematics and Information School of China West Normal University;  
The geometric structures,electronic absorption spectrum,and thermodynamic properties of 2,4,6-3(4-(4-Hydroxyl ethoxy) Benzene methylene amino) s-triazine molecule(BJZJSQ) are studied at B3LYP /6-31 + G* level by density function theory.The results show that the 2,4,6-tri-styryl at the center of BJZJSQ molecule are almost in the same plane,the ethoxy methylene amino benzene in each branched chain forms another plane,the whole molecule presents a tri-leaf fan shaped structure.In gas,absorption wavelength of the strongest energy excitation is obtained at 416 nm,solvents made it red shifted 12-15 nm,which is caused by the hybrid transition of HOMO→LUMO,HOMO-1→LUMO and HOMO-2→LUMO + 1.The polarity of solvents makes no difference to the transition property of the strongest absorption wave.In solvent,the lowest absorption wavelength of 355nm is corresponding to the S 0 →S8 electron transition.At 298.15k,the standard molar formed enthalpy and free energy of the title compound molecule were-2680.23 kJ·mol-1and-1349.67 kJ·mol-1respectively.
【Fund】: 四川省教育厅自然科学重点项目(11ZA206);; 四川职业技术学院自然科学重点项目(2013Z01)
【CateGory Index】: O626
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