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

• Published in: Applied Mechanics and Materials Vol. 339; pp. 677 - 682
• Main Authors: Chen, Zi Ran, He, Zhan Rong, Xu, You Hui
• Format: Journal Article
• Language: English
• Published: Zurich Trans Tech Publications Ltd 01.07.2013
• Subjects: Spectra; Thermodynamic Properties; Density Functional Theory (DFT); Maleimido
• ISBN: 3037857374; 9783037857373
• ISSN: 1660-9336; 1662-7482; 1662-7482
• DOI: 10.4028/www.scientific.net/AMM.339.677

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.