Thesecond-ordernonlinearoptical(NLO)propertiesofaseriesofbenzothiazolederivativeswerestudiedbyuseoftheZINDO-SOSmethod.Thesechromophoresareformedbyadonor-π-bridge-acceptorsystem,basedonanitrogroupconnectedwithbenzothiazoleastheacceptorandahydroxyl-functionalaminogroupasthedonor.Forthepurposeofcomparison,wealsodesignedmoleculesinwhichnitrobenzeneisanacceptor,Thecalculationresultsindicatethatbenzothiazolederivativesexhibitlargersecond-odrderpolarizabilitiesthannitrobenzenederivatives.InordertoclarifytheoriginoftheNLOresponseofthesechromophores,theirelectronpropertieswereinvestigatedaswell.Thebenzothiazolederivativesaregoodcandidatesforapplicationinelectro-opticaldeviceduetotheirhighopticalnonlinearities,goodthermalandphotonicstability.
