Citation: Xueli Cheng, Yanyun Zhao, Feng Li, Yongjuan Yang, Jianmei Han. Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B₅N₅ Using Multiwfn[J]. University Chemistry, ;2023, 38(11): 301-308. doi: 10.3866/PKU.DXHX202303079 shu

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

1.
School of Chemistry and Chemical Engineering, Taishan University, Tai'an 271000, Shandong Province, China;
2.
School of Physics and Electronic Engineering, Taishan University, Tai'an 271000, Shandong Province, China

Corresponding author: Xueli Cheng, Feng Li,
Received Date: 27 March 2023

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 π 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.
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com

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