| Theoretical Studies on Property and Structure of Silacyclohexane-based Liquid Crystal Compounds |
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| 摘 要： | 11NTRoDUCTIONSilacyclohexane-basedcompoundisanewkindofliquidcrystalcompoundswhichcontainsasiliconatominthemoleculesoastoimprovethecharacteristicsforuseasaliquidcrystalsubstancet13.Todate,fewexperimentalstudiesandtheoreticalresearcheshavebeenperformedonthesecompounds.Inouropinion,thetheQreticalpredictionofmolecularstructuresisprobablyoneofthemostimportantsubjectsforunderstandingtheirproperties.Thispaperdealswiththemoleculargeometries,elec-.ltronicstructures,heatsofformationanddipolemomentso…
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Theoretical Studies on Property and Structure of Silacyclohexane-based Liquid Crystal Compounds |
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| Abstract: | SCF-MO-AM1 calculations have been per formed on 10 silacyclohex-ane-based liquid crystal compounds by energy gradient completed optimization. The stable configurations, electronic structures, heats of formation, dipole moments and ionization potentials of titled comPounds are first reported. The calculated results are.discussed relating to the classical organic electronic theory. |
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| Keywords: | silacyclohexane-based compounds liquid crystal AM1 method molecular geometry heat of formation |
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