Electronic Structures and Spectral Properties of 3-Pyrrolidinobenzanthrone

Abstract

Benzanthronederivativesshowgreatpotentialforuseasnewluminescent,nonlinearoptical,andliquid crystallinematerials.Thegeometriesofthegroundandthefirstexcitedstatesof3 鄄 pyrrolidinobenzanthronewere optimizedusingquantumchemistrymethodsandtheobtainedstructuralparameterswerecomparedwithexperimental data.Thetime鄄dependentdensityfunctionaltheory(TD鄄DFT)calculationswereperformedtoestimatetheabsorption andemissionspectraof3 鄄 pyrrolidinobenzanthronebothingas鄄phaseandinsolutions.Inaddition,theeffectsof differentexchangecorrelationfunctionals,basissets,andsolventsontheabsorptionandemissionspectrawere analyzedindetail.Wefoundthatthestrongestabsorptionandemissionbandsof3鄄 pyrrolidinobenzanthronecouldbe assignedtoachargetransfer(CT)statewitha仔 邛 仔 鄢 character.TheresultoftheB3LYPfunctionalreproduces theexperimentalabsorptionspectrumverywellandtheMPWKfunctionalaccuratelypredictstheemissionenergyof thefirstexcitedstatewithanintramolecularchargetransfer(ICT)feature.Thecalculatedresultsindicatethatsolvent effectsdonotgreatlyinfluencetheabsorptionandemissionspectra.Thetheoreticalresultsareinagreementwith experimentalobservations.