借助Multiwfn实现物理化学性质描述符的可视化:以单环B5N5为例  

Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B5N5 Using Multiwfn

作　　者：程学礼[1] 赵燕云[1] 李峰[2] 杨永娟 韩建梅[1] Xueli Cheng;Yanyun Zhao;Feng Li;Yongjuan Yang;Jianmei Han(School of Chemistry and Chemical Engineering,Taishan University,Tai’an 271000,Shandong Province,China;School of Physics and Electronic Engineering,Taishan University,Tai’an 271000,Shandong Province,China)

机构地区：[1]泰山学院化学化工学院,山东泰安271000 [2]泰山学院物理与电子工程学院,山东泰安271000

出　　处：《大学化学》2023年第11期301-308,共8页University Chemistry

基　　金：泰山学院2022年度教师教育研究专项课题(JY-01-202210);2021年泰安市教育科学研究专项课题(TJK202106ZX029);泰山学院第14批教改课题(JG202119)。

摘　　要：借助化学软件实现物理化学性质描述符的可视化能够极大地丰富课堂教学的内容,展现化学中的美。本文基于分子轨道绘制了仅由π电子贡献的定域化轨道定位函数(LOL-π)填色图、电子定域化函数(ELF)和扫描隧道显微镜(STM)图像,用表面静电势、平均局部离子化能(ALIE)、局部电子亲合能(LEA)可视化了分子表面反应位点,并用相互作用区域指示函数(IRI)和非键作用(NCI)函数分析揭示了B5N5单环的成键情况和弱相互作用,是把科研成果应用于课堂教学的典型范例。Using Multiwfn,a free wavefunction analyzer,visualization of the descriptors of physical and chemical properties can greatly enrich the classroom-teaching contents,and will present the elegance of chemistry.In the current study,color-filled maps of localized-orbital locator(LOL)purely obtained throughπelectrons(LOL-π),electron localization function(ELF)color maps,and scanning tunnel microscope(STM)images were created based on the molecular orbitals of monocyclic B5N5.Additionally,molecular surface electrostatic potential,average local ionization energy(ALIE),and local electron affinity(LEA)were employed to visualize the reactive sites of B5N5.Interaction region indicator(IRI)and noncovalent interaction(NCI)analyses were performed and discussed to reveal the bonding and weak interactions in this material.The proposed study is a typical paragon for the usefulness of chemical software in facilitating the teaching of science in classrooms.

关 键 词：物理化学性质描述符可视化 M06-2X-D3 分子轨道 表面静电势 亲电/亲核位点 IRI 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]