Theoretical Studies on Electronic Spectrum Property of 2—(2—Hydroxyphenyl)pyridine Via Time—Dependence Density Functional Theory Method

(整期优先)网络出版时间:2003-02-12
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Thegeometricalstructuresof2-(2-hydroxyphenyl)pyridine(PP)anditsprotonationstateswereoptimizedbymeansoftheB3LYP/6-31G(d)method.Foralltheselectedsystems,theexistenceofH-bondisinfavorofthestabilityofthesystems.Onthebasisoftheoptimizedgeometricalstructures,theirelectronicspectrumpropertieswerestudiedbytime-dependentdensityfunctionaltheory(TD-DFT)methosdviaahybridfunctionofB3LYPand6-31G(d)basisset.TheTD-DFTcalculationresultpredictstheabsorptionspectrumofPPat324nm(3.82eV),whichisinverygoodagreementwiththeexperimentalvalueof322nm(3.85eV)determinedinsolventchloroform.TheabsorptionspectraofthetwoprotonationstatesbothexertaredshiftinvariouspHmedia.