Ab initio study of sphere-like mesogen properties

(整期优先)网络出版时间:1999-06-16
/ 1
Sphere-likecompoundC8H17Si(OPhC12H25)3N(1)formsmesophases.Inordertoinvestigatetherelationshipbetweenmolecularstructureandliquidcrystalproperties,structuralstudiesarecarriedoutonthemodelmoleculesofcompound1anditssubstitutedderivativesusingahinitiocalculations.TheresultsshowthatthecyanoorchlorosubstitutedtribenzosilatranecompoundsR1Si(OPhR2)3N(R1R2=CNorCl)havemuchbiggerdipolemomentsoranisotropyofpolarizabilityandmorelikespherethanthecorrespondingalkylsubstitutedcompounds.Cyanoorchlorosubstitutedtribenzosilatraneswouldbebettercandidatesforsphere-likemeso-gens.