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.
A novel substance, bi-(2, 4-dihydro-2H-3-(4-N-maleimido) phenyl-1, 3-benzoxazine) isopropane (BMIPBI), was investigated by density functional theory and calculation at the B3LYP/6-311+G* level for its molecular geometric configuration, infrared spectrum, electronic absorption spectrum and thermodynamic properties. The results demonstrated that, in the stable configuration of a BMIPBI molecule, the two side chains of 2, 4-dihydro-2H-3-(4-N-maleimido) phenyl-1, 3-benzoxazine connecting with both ends of the isopropane were not in the same plane, and the two side chains were rather different in structure. The minimal energy jump of gaseous molecules located at 533 nm, corresponding to π→π* jump of HOMO→LUMO. Along with the increase of the solvent’s polarity, the minimal energy absorption wavelength shifted to blue, mainly originated from changes in the transition properties, corresponding to π→π* jump of HOMO→LUMO+1. At 298.15 K and standard atmospheric pressure, the standard molar formation enthalpy and standard molar formation free energy of formation of the TMIPT molecule was-1212.46 and-532. 94 kJ/mol, respectively.
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