The Theoretic Study of 1,3,5-3(4-N-Maleimido) Phenyl-1,3,5-Triazine Molecule Structure, Spectrum and Thermodynamic Properties

Abstract:

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.

• Periodical: Applied Mechanics and Materials (Volume 339)
• Pages: 677-682
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.339.677
• Online since: July 2013
• Authors: Zhan Rong He, Zi Ran Chen, You Hui Xu
• Keywords: Density Functional Theory (DFT), Maleimido, Spectra, Thermodynamic Properties

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