%0 Journal Article
%T 3-单酰胺喹唑啉酮衍生物的表征及密度泛函理论研究
%A al-sehemi
%A abdullah
%A g.
%A al-amri
%A reem
%A s.
%A abdulaziz
%A irfan
%A ahmad
%J 物理化学学报
%D 2013
%X several3-aminoquinazolin-4-(3h)-onederivativesweresynthesizedandcharacterized.usingprotonnuclearmagneticresonance(nmr)spectra,wehaveinvestigatedthebarrierstorotationaroundthen-nbondasafunctionoftemperature.changesinthenmrspectraathightemperaturesareexplainedintermsofhinderedrotationsofthen-nbond.freeenergiesofactivationfortheratedeterminingstereochemicalprocesswerecalculatedtobeashighas67-75kj·mol-1.groundstatemoleculargeometriesandvibrationalfrequencieswerecalculatedusingthehf/6-31g**andb3lyp/6-31g**leveloftheories.theoptimizedbondlengthsandbondanglesareingoodagreementwithexperimentalvaluesatboththeoreticallevels.
%K 3-monoacylaminoquinazolinones
%K densityfunctionaltheory
%K geometry
%K nmr
%K ir
%U http://www.whxb.pku.edu.cn/CN/abstract/abstract28258.shtml