帕博西尼的分子结构、非线性光学及化学活性的密度泛函理论研究  

Density Functional Theory Study on the Molecular Structures,Nonlinear Optics and Chemical Activity of Palbociclib

作　　者：豆乐乐 崔曦文 张文 张丽 卫来[1] Dou Lele;Cui Xiwen;ZhangWen;Zhang Li;Wei Lai(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physical Science and Technology,Yili Normal University,Yining,Xinjiang 835000,China;School of Physics,National Lab of Solid State Microstructures,Nanjing University,Nanjing,Jiangsu 210093,China)

机构地区：[1]伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]南京大学物理学院,微结构国家实验室,江苏南京210093

出　　处：《伊犁师范学院学报（自然科学版）》2019年第4期29-36,共8页Journal of Yili Normal University：Natural Science Edition

基　　金：伊犁师范大学2019年度科研项目(2019YSDX030);新疆高校科研计划项目(XJEDU2016S079);新疆优秀青年科技人才培养项目(2017Q038);国家自然科学基金项目(11664042)

摘　　要：采用密度泛函理论对帕博西尼分子进行了理论计算,对其分子结构进行了优化,计算分析了其分子振动光谱、紫外-可见吸收光谱、非线性光学以及化学特性等.结果表明:帕博西尼分子的HOMO-LUMO能隙为3.549760eV,最大峰值的振荡强度为0.0519,一阶超极化率为3.28E-29e.s.u,分子静电势显示负电位位于氧和氮原子的位置,正电位区位于氢原子附近.In this paper,the density functional theory is used to calculate the palbociclib molecule,and its molecular structure is optimized.The molecular vibrational spectrum,ultraviolet-visible absorption spectrum,nonlinear optics and chemical properties are calculated and analyzed.The results shows that the HOMO-LUMO energy gap of the palbociclib molecule is 3.549760 eV,the maximum peak oscillation intensity is 0.0519,the first-order hyperpolarizability is 3.28E-29 e.su,and the molecular electrostatic potential shows that the negative potential is located in oxygen and nitrogen.The position of the atom,the positive potential region is located near the hydrogen atom.The research work in this paper can provide reference and help for the identification of the drug and the mechanism of action.

关 键 词：帕博西尼 密度泛函理论 非线性光学 分子静电势 HOMO-LUMO 

分 类 号：O641.1[理学—物理化学]