Study On The Raman Spectrum Of Benzofuroxan At High-Static Pressure

Energetic Materials have a wide and far-reacting range of applications in National defense and military,industrial development,aerospace and medical research.The research of furazan energetic materials has attract lots of scholar at all times and in all over the world.Compared with other energetic materials,furazan energetic materials is high in nitrogen and its density is much higher with the more ideal performance explosion.So it has good application foreground.As the representative of furoxan,the study of benzofuroxan and its derivative has never stopped..Benzofuroxan connected benzene ring with a furoxan instead of nitro,it can increase energy while improve thermal stability and security.Based on this property,design and synthesis the new compounds of Benzofuroxan is valuable.So the research on property of Benzofuroxan is very important.And the research of property and vibration of Benzofuroxan at high pressure will provide theoretical foundation for it.In the present work,the vibration of benzofuroxan,is investigated in experimental method.The paper is consists of two parts mainly.In part one,we scan the benzofuroxan laser raman spectrum by unsing diamond anvil cell and Raman spectrum technique.We measured the Raman spectrum of Benzofuroxan at six different pressure within the range0 MPa to 1653 MPa at room temperature.Through previous research and analysis the characteristic frequency of each peak determined the vibration type.Determined the phase transition of Benzofuroxan by analysis the frequency shift and splitting of characteristic peak.We discovered that Benzofuroxan has 13 Raman characteristic peaks,which mainly caused by benzene ring vibration,C=C vibration,C-H vibration,C-C vibration.The occurrence of new Raman peaks and the discontinuities of red shift prove the phase transition has occurred.In part two,we simulated the raman spectrum of single benzofuroxan molecule with Gaussian09.We built a model of benzofuroxan molecule by using GaussView,then simulated the raman spectrum of benzofuroxan at room temperatureand atmosphere pressure.And then contrast the two Raman spectrum to confirm experiment conclusion.The simulative spectrum has 13 Raman charateristic peaks.And the simulative spectrum and vibration are roughly corresponding to the experimental spectrum and vibration.