The paper provides theory base for the use of cinnamyl alcohol in food,cosmetic and medicine fields and its aqueous or-ganic reaction. The inclusion complex ofβ-cyclodextrin(β-CD) with cinnamyl alcohol was prepared in water. On the base of the mo-lar ratio of cinnamyl alcohol andβ-CD being 1 and with encapsulation rate as the index of evaluation,the optimum process was ob-tained as:encapsulation temperature of 333 K,and agitating for 1h. Inclusion rate of cinnamyl alcohol was 88. 7%. DSC,UV-vis,1 H NMR and molecular simulation had been utilized to demonstrate formation of the 1:1(molar ratio)complexes between β-CD and cinnamyl alcohol. The inclusion equilibrium constant Ka was 206 M-1 at 298 K.ΔγGmθis-13. 2 kJ·mol-1 ,which indicates that the inclusion is a spontaneous process. In addition,the structures of the proposed inclusion compounds were optimized with PM3/ONI-OM,which shows the -OH group of cinnamyl alcohol is near the primary face of β-CD.%本文期望对β-环糊精(β-CD)/肉桂醇包结物在食品、化妆品、医药等领域中的实际应用以及肉桂醇的水相有机反应提供理论基础。采用水溶液法制备肉桂醇与β-CD的包结物。在β-CD∶肉桂醇(摩尔比)=1∶1的基础上,以肉桂醇的包结率为考察指标,优选出的包结工艺为：包结温度为333 K,包结时间为1h,肉桂醇的包结率达到88．7%。通过DSC、1 H NMR和UV-vis对包结物结构进行表征,表明β-CD与肉桂醇形成了摩尔比为1∶1的包结物,298K时的包结常数为206 M-1,ΔG췍为-13．2 kJ·mol-1,表明此包结过程是一个自发的过程。进一步用PM3/ONIOM分层法对β-CD/肉桂醇包结物的最稳定结构进行了分子模拟,认为包结物的最稳定结构为肉桂醇的羟基位于β-CD的小口端。
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