大学化学2023，Vol.38Issue(11)：301-308,8.DOI:10.3866/PKU.DXHX202303079
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
摘要
Abstract
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 through rr electrons(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/IRIKey words
Visualization of the descriptors of physical and chemical properties/M06-2X-D3/Molecular orbital/Surface electrostatic potential/Electrophilic/nucleophilic reaction site/IRI分类
社会科学引用本文复制引用
程学礼,赵燕云,李峰,杨永娟,韩建梅..借助Multiwfn实现物理化学性质描述符的可视化:以单环B5N5为例[J].大学化学,2023,38(11):301-308,8.基金项目
泰山学院2022年度教师教育研究专项课题(JY-01-202210) （JY-01-202210）
2021年泰安市教育科学研究专项课题(TJK202106ZX029) （TJK202106ZX029）
泰山学院第14批教改课题(JG202119) （JG202119）
