journal article·2024-05-06

Identifying π–π and π–Lone Pair Interactions in a Single-Molecule Junction

Yanxia Xu, Jie Hao, Hongyu Ju, Suhang He, Jinying Wang, Chuancheng Jia, Xuefeng Guo

ACS Materials Letters· Volume 6· Issue 5
Publisher page

Abstract

Noncovalent interactions are essential in determining molecular conformations and assembly architectures, serving as key factors in regulating material properties. Achieving a comprehensive understanding and precise control of these interactions is crucial in molecular design and the development of functional devices. Here, we utilize scanning tunneling microscopic break junction measurements and first-principles calculations to identify π–π and π–lone pair (π–lp) interactions within diphenyl disulfide derivatives at the single-molecule level. The competition between π–π and π–lp interactions regulates molecular conformation and conductance, leading to switching between high- and low-conductance states. Specifically, π–π interactions promote the high-conductance state, while π–lp interactions drive the molecule into a low-conductance state. Chemical modifications provide efficient methods to adjust π–π and π–lp interactions. These findings not only reveal the underlying mechanism of how π–π and π–lp interactions influence molecular conformation and induce the stereoelectronic effect but also offer a novel approach for creating practical devices.
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Research context

OpenAlex topics: Molecular Junctions and Nanostructures · Force Microscopy Techniques and Applications · Quantum and electron transport phenomena

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Center of Single-Molecule Sciences, Institute of Modern Optics, Frontiers Science Center for New Organic Matter, Tianjin Key Laboratory of Micro-scale Optical Information Science and Technology, College of Electronic Information and Optical Engineering, Nankai University, 38 Tongyan Road, Jinnan District, Tianjin 300350, P. R. China

School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, P. R. China

Network for Computational Nanotechnology, School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907, United States

Beijing National Laboratory for Molecular Sciences, National Biomedical Imaging Center, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Funding

Beijing National Laboratory for Molecular Sciences · National Key Research and Development Program of China · Natural Science Foundation of Beijing Municipality · Fundamental Research Funds for the Central Universities · National Natural Science Foundation of China · Frontiers Science Center for New Organic Matter, Nankai University · New Cornerstone Science Foundation

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