Theoretical Study On The Properties Of Absorption And Emission Spectra Of 9-aminoacridine And The Derivatives

Taking 9-aminoacridine and three of its derivation,diethyl[(acridinium-9-ylamino) methylene]malonate(â… ),ethyl[(acridinium-9-ylamino)methylene]-cyanoacetate(â…¡)and [(acridinium-9-ylamino)methylene]malononitrile(â…¢),as the objects of research, applying to the theory about electronic transferring,this paper does a deep research under a high academic theory standard about the property of absorbed and emissive spectrum of 99-aminoacridine and its derivation.This paper mainly focuss on correlative electronic transform theory,solvent's effect and the influence to aborbed and emissive spectrum by group's substitute.The results are as follows:1.Based on the optimized structure of 9-Aminoacridine and diethyl[(acridinium-9-ylamino)methylene] malonate(9AADMM),we examine the absorption and emission spectra's character of 9AADMM system in gas and liquid solvent through Density Functional Theory and explain the attribution for the different characters of the two compounds.The result proves that both the excitation states of 9AA and AADEM are local excitations which are characterized byππ^*;and the second and third excitation states of 9AADMM are charge transfer states characterized byππ^*;and it is the introduction of electron withdrawing group that causes the two strong absorption peaks of 9AADMM.According to the generalized Mulliken-Hush formula,we calculate the electronic coupling matrix elements of 9AADMM at both ground and excitation states and also we predict that the two strong absorption of the system are respectively from S1 state and energy-degenerated S₂,S₃ states.2.Based on the optimized structure of 9AAECA's and 9AAMMN's ground states and the first low-lying excited states,using Density Functional Theory,this paper examines the characteristics of absorption and emissive spectrum of 9AADMM and 9AAECA in gas and solvent,studies the influence of solvent effect to them and simulates the absorption spectraum.The results suggest that both the excitation states of 9AAECAå’Œ9AAMMN are local excitations which are characterized byππ^*.;And the two strong absorptions of the system are respectively from S1 state and energy-degenerated S₂,S₃ states.The absorption spectraum of 9AAECA and 9AAMMN in solvent have blue shifts.Also declines of stocks shifts happen on them,which is accordant to the influence of solvent effect to spectrum.