The geometric structures, electronic absorption spectrum, and thermodynamic properties of 1,3,5-3(4-N-Maleimido) Phenyl-1,3,5-Triazine molecule were studied at B3LYP/6-311+G* level by density function theory. Results show that three 4-N-Maleimido-Phenyl chains and one 1,3,5-Triazine ring were constructed as three-bladed propeller configuration, and Maleimido ring and Phenyl ring are in different planes. In gas, absorption wavelength of the strongest energy excitation was obtained at 257 nm, solvents made no difference to transition properties, both corresponding to the electron transition of S0S31, the wavelength was red-shifted 2nm. At 298.15k, the standard molar formed enthalpy and free energy of the title compound molecule were-537.47 kJ·mol-1 and 54.48 kJ·mol-1 respectively.
Six modules (Y1~Y6) containing Y-type s-triazine based derivatives were optimized using density functional theory at B3LYP/6-31+G* level. On the basis of the optimized structure, electronic absorption spectrum was calculated with TD-DFT(TDB3LYP/6-31+G*) and the second-order nonlinear optical properties (NLO) were calculated with finite field (FF) method and coded programs. The results indicated that these molecules had good nonlinear optical properties with 106 order of magnitude a.u. (10-27 esu) of 0 value. Introducing different electron groups to the end of the tri-branched chain of this derivative would cause different results. Introduction of strong electron donating group would make a relatively large increase of u thus improving their second-order nonlinear optical properties, and making this derivative a good non-linear optical material.
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