摘要The geometric structures, electronic absorption spectrum, and thermodynamic properties of 3-(4-N- maleimido) phenyl-2,4-dihydro-2H-1,3-benzoxazine molecule were studied at B3LYP/6-311+G* level by density function theory. The results show that three rings of this molecule are in different planes. In gas, absorption wavelength of the lowest energy excitation was obtained at 503 nm, solvents made it blue-shifted 3-7 nm, both corresponding to the electron transition of HOMO→LUMO. At 298.15k, the standard molar formed enthalpy and free energy of the title compound molecule were -549.43 kJ·mol-1 and -273.37 kJ·mol-1 respectively.
Abstract：The geometric structures, electronic absorption spectrum, and thermodynamic pro- perties of 3-(4-N-maleimido)-phenyl-2,4-dihydro-2H-1,3-benzoxazine molecule were studied at the B3LYP/6-311+G* level by density functional theory. The results show that three rings of this molecule are in different planes. In gas, absorption wavelength of the lowest energy excitation was obtained at 503 nm, and solvents made it blue-shifted by 3–7 nm, both corresponding to the electron transition of HOMO → LUMO. At 298.15 K, the standard molar formed enthalpy and free energy of the title compound molecule were –549.43 and –273.37 kJ·mol-1, respectively.
2011, Vol. 30 
