Bi-(2, 4-dihydro-2H-3-(4-N-maleimido) phenyl-1,3-benzoxazine) Isopropane: Molecular Structure, Optical Spectrum and Thermodynamic Properties

Abstract:

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.

• Periodical: Advanced Materials Research (Volume 1088)
• Pages: 279-285
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1088.279
• Online since: February 2015
• Authors: Yong Hua Guan*, Zi Ran Chen, You Hui Xu
• Keywords: Benzoxazine, Density Function Theory, Isopropane, Maleimide, Optical Spectrum, Thermodynamic Properties

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