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- W2376475572 abstract "The study on the absorption spectrum and the possibility of synthetic reaction's thermodynamic properties of 1,3,5-Triacetyle-1,3,5-triazacyclohexane(TRAT) is of great academic significance since TRAT is the intermediate of high explosive.Density functional theory with B3LYP method is applied to optimize the molecular structures in TRAT synthetic reaction and calculate the thermodynamic property at different temperatures,while time-dependent DFT is applied to electronic absorption spectrum.The result shows that the optimized stable TRAT molecule structure is composed of three sides.In gas,absorption wavelength of the lowest energy excitation is obtained at 224 nm in the near ultraviolet region and solvents can make it blue-shifted 5～6 nm,without effect on the nature of transition.The standard molar formed enthalpy and free energy of TRAT molecule are-681.95 and-361.31 kJ·mol-1 at 298.15 K,respectively.The standard molar formed enthalpy change and gibbs energy of this synthetic reaction are-132.01 and-67.23 kJ·mol-1,respectively,which indicates the reaction can carry out spontaneously at 600 K." @default.
- W2376475572 created "2016-06-24" @default.
- W2376475572 creator A5072541304 @default.
- W2376475572 date "2012-01-01" @default.
- W2376475572 modified "2023-09-22" @default.
- W2376475572 title "Theoretical Study on Absorption Spectra and Synthetic Reaction's Thermodynamic Properties of 1,3,5-Triacetyle-1,3,5-Triazacyclohexane" @default.
- W2376475572 hasPublicationYear "2012" @default.
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