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物理化学学报 2013
3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究Keywords: 3-monoacylaminoquinazolinones,densityfunctionaltheory,geometry,nmr,ir Abstract: several3-aminoquinazolin-4-(3h)-onederivativesweresynthesizedandcharacterized.usingprotonnuclearmagneticresonance(nmr)spectra,wehaveinvestigatedthebarrierstorotationaroundthen-nbondasafunctionoftemperature.changesinthenmrspectraathightemperaturesareexplainedintermsofhinderedrotationsofthen-nbond.freeenergiesofactivationfortheratedeterminingstereochemicalprocesswerecalculatedtobeashighas67-75kj·mol-1.groundstatemoleculargeometriesandvibrationalfrequencieswerecalculatedusingthehf/6-31g**andb3lyp/6-31g**leveloftheories.theoptimizedbondlengthsandbondanglesareingoodagreementwithexperimentalvaluesatboththeoreticallevels.
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