奥利司他结构与光谱性质的密度泛函理论研究  

Density Functional Theory Study of Structural and Spectral Properties of Orlistat

作　　者：李荫 徐裕深 梁小蕊 LI Yin;XU Yu-shen;LIANG Xiao-rui(Naval Aviation University,Yantai 264001,China;The 14th Student Team,Naval Aviation University,Yantai 264001,China)

机构地区：[1]海军航空大学,烟台264001 [2]海军航空大学学员14队,烟台264001

出　　处：《当代化工》2020年第8期1630-1634,共5页Contemporary Chemical Industry

摘　　要：采用密度泛函理论B3LYP方法,研究了奥利司他分子。用6-31G(d,p)基组计算了奥利司他分子的最稳定构型。在最稳定构型的基础上采用同样的理论方法计算得到了奥利司他分子的红外振动频率、核磁共振氢谱(1H NMR)和碳谱(13C NMR)。根据红外吸收峰强度将红外光谱分成5个区域,讨论了各区域的振动模式,并讨论了奥利司他分子的核磁共振1HNMR和13CNMR化学位移数据。The molecule of orlistat was studied by density functional theory method. The stable structure and molecular orbital of orlistat were calculated by the method of B3 LYP at 6-31 G(d,p) level. Based on the stable configuration, the infrared vibration frequency, 13C NMR and 1H NMR of orlistat molecule were calculated by the same method. According to the vibration intensity, the infrared spectroscopy(IR) were divided into five regions, and their vibration mode were studied respectively. Then chemical shift of 13C NMR and 1H NMR were analyzed.

关 键 词：奥利司他 密度泛函理论 红外光谱 核磁共振 

分 类 号：O657.3[理学—分析化学] TQ460.72[理学—化学]