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    Molecular Bending: An Important Factor Affecting the Packing of Self-Assembled Monolayers of Triptycene-Based Molecular Rods ona (111) Gold Surface

    Year: 2022

    Journal: J. Phys. Chem. C, Volume 126, APR 28, page 7193–7207

    Authors: Roncevic, Igor; Kaletova, Eva; Varga, Katarina; Cisarova, Ivana; Bastl, Zdenek; Jiang, Jyh-Chiang; Kaleta, Jiri

    Organizations: Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences [RVO: 61388963]; Czech Science Foundation [2013745S]; IOCB; Ministry of Science and Technology, Taiwan [MOST 109-2927-I-011-504]; European Regional Development Fund, OP RDE, Project Carbon allotropes with rationalized nanointerfaces and nanolinks for environmental and biomedical applications [CZ.02.1.01/0.0/0.0/16_026/0008382]; National Grid Infrastructure MetaCentrum [CESNET LM2015042]; Ministry of Education, Youth and Sports of the Czech Republic [90140]

    The present study has identified molecular bending as an important factor thathas a profound effect on the self-assembly of originally rod-shaped organic molecules on a(111) gold surface. This was demonstrated on three specifically designed rigid molecular rodscarrying archetypal anchoring groups (pyridyl units and thiols) on one terminus. These rodswere used to prepare corresponding self-assembled monolayers (SAMs), and a combinationof various analytical techniques revealed that originally straight molecular rods that were bentonce adsorbed on a metallic surface, acquiring a characteristicJ-shape. Extensive densityfunctional theory calculations, includingin silicoreconstruction of such SAMs on (111) gold,clearly confirmed experimental observations.
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