Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) to understand its ex...Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) to understand its extraordinary chemical stability. Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure. Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated.The observed strong coupling between NH_2 groups and NO_2 groups with increasing pressure, which is considered to have a tendency of energy transfer with these vibrational modes, was analyzed. The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH_2 groups. Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.展开更多
Dendrimers are the subject of intense attention recently because of their anticipated potentialities and the peculiar structural properties.A novel synthetic route for the preparation of functionalized dendrons built ...Dendrimers are the subject of intense attention recently because of their anticipated potentialities and the peculiar structural properties.A novel synthetic route for the preparation of functionalized dendrons built on the 1,3,5-benzenetricarboxaldehyde core and endowed with a periphery of pentaerythritol groups has been developed.1,3,5-Tri(2,6-dioxa-4,4-dihydroxymethyl cyclohexyl) benzene(1) was synthesized by the condensation of 1,3,5-benzenetricarboxaldehyde with pentaerythritol in the presence of hot CHCl3 and p-methyl benzene sulfonic acid with 55% yield.By turning 1,3,5-benzenetricarboxaldehyde into its trioxime,it was protected to decrease the cross-linked reaction with compound 1 both including many groups.The reaction of compound 1 with 1,3,5-benzenetricarboxaldehyde trioxime and pentaerythritol afforded 1,3,5-tri{3-[2,4,8,10 -tetra-oxa-9(3,5-di(2,6-dioxa-4,4-dihydroxymethylcyclohexyl) phenyl]spiro\undecyl}benzene(2) by using I2 as the catalyst,and the yield was 25.2%.Product 2 and its intermediates were identified by IR,1H NMR,MS spectra and elemental analysis.展开更多
基金Project supported by the Science Challenge Project of China(Grant No.TZ2016001)the National Natural Science Foundation of China(Grant Nos.11674046and 11372053)+2 种基金the Fundamental Research Funds for the Central Universities of China(Grant No.DUT17GF203)the Opening Project of State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,China(Grant No.KFJJ16-01M)the Supercomputing Center of Dalian University of Technology,China
文摘Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) to understand its extraordinary chemical stability. Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure. Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated.The observed strong coupling between NH_2 groups and NO_2 groups with increasing pressure, which is considered to have a tendency of energy transfer with these vibrational modes, was analyzed. The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH_2 groups. Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.
文摘Dendrimers are the subject of intense attention recently because of their anticipated potentialities and the peculiar structural properties.A novel synthetic route for the preparation of functionalized dendrons built on the 1,3,5-benzenetricarboxaldehyde core and endowed with a periphery of pentaerythritol groups has been developed.1,3,5-Tri(2,6-dioxa-4,4-dihydroxymethyl cyclohexyl) benzene(1) was synthesized by the condensation of 1,3,5-benzenetricarboxaldehyde with pentaerythritol in the presence of hot CHCl3 and p-methyl benzene sulfonic acid with 55% yield.By turning 1,3,5-benzenetricarboxaldehyde into its trioxime,it was protected to decrease the cross-linked reaction with compound 1 both including many groups.The reaction of compound 1 with 1,3,5-benzenetricarboxaldehyde trioxime and pentaerythritol afforded 1,3,5-tri{3-[2,4,8,10 -tetra-oxa-9(3,5-di(2,6-dioxa-4,4-dihydroxymethylcyclohexyl) phenyl]spiro\undecyl}benzene(2) by using I2 as the catalyst,and the yield was 25.2%.Product 2 and its intermediates were identified by IR,1H NMR,MS spectra and elemental analysis.