.1,3,5 - Trisubstituted Pyrazoline Synthesis And Characterization Of Single-crystal Structure Of Quantum Chemical Calculations And Performance Research

Nonlinear optical (NLO) material have extensive application in optical field and its study is one of the focus of crystal engineering. In the course of synthesis study, we found pyrazoline compounds have "diaryl=N=N=C=diaryl" structure and this make these compounds become "pull-pash" electron structure, and they have three'-order nonlinear optical character through experiment measuring. In the course of experiment, we selected the combination of different strong give-accepter, namely, optimal combination was obtained by each substitution on three phenyl, and use benzoacinthin and hypnone as the materials to synthesis a series of chalcone. Moreover, two kinds of 1-acetyl-3,5-diaryl pyrazoline and 1,3,5-diaryl pyrazoline compounds were synthesized by chalcone, the single-crystal of exceed fifty compounds were cultivated, and their structures were confirmed exactly by single-crystal X-Ray. The structures of other compounds were analyzed by IR and ' H NMR.Gaussian 03 reckoned quantitatively these two kinds of compounds, vibration analysis showed molecular was stable. On the basis of vibration analysis, thermodynamics function of these two kinds of compounds was obtained. From the result, we found the values of C⁰_p,m, S⁰_m and H⁰_m were increased with the increase of temperature for which strengthened the molecular's vibration. On the basis of optimize geometry, natural-bond orbit analysis showed the front molecular orbit made up of p atom orbit mostly, so, their electron spectrum can ascribe to π—π^* electron transition.Spectrum property of seven 1,3,5-diaryl pyrazoline compounds was measured, thereinto, five compounds have stronger double-photon induced up-conversion fluorescence , blue or blue-purple up-conversion fluorescence was launched under 710-840nm femtosecond laser, and this showed they were very well fluorescence material. The other two kinds of compounds included nitryl, electron cloud was dispersed and density was fallen for nitryl's strong attract electricity possibly, the needed power of electron transition fell. Through analysis we found the same substitution at the position of 3 and 5 have different effect.