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Seeking Out Heterogeneous Hydrogen Bonding in a Self-Assembled 2D Cocrystal of Croconic Acid and Benzimidazole on Au(111)

Title data

Miller, Daniel P. ; Costa, Paulo S. ; Teeter, Jacob D. ; Sinitskii, Alexander ; Enders, Axel ; Hooper, James G. M.:
Seeking Out Heterogeneous Hydrogen Bonding in a Self-Assembled 2D Cocrystal of Croconic Acid and Benzimidazole on Au(111).
In: The Journal of Physical Chemistry C. (2021) .
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.0c08483

Abstract in another language

A two-dimensional (2D) hydrogen-bonded cocrystal was synthesized from croconic acid (CA) and benzimidazole (BI) on a gold surface under ultrahigh vacuum conditions. The network domains have a 1:1 CA/BI stoichiometry, can be synthesized over a range of temperatures, and contain one-dimensional chains of molecules connected by heterogeneous hydrogen bonds. Density functional theory (DFT) computations suggest that a tautomeric salt-like structure, with deprotonated CA and protonated BI, is the most stable model, which creates heterogeneous N–H···O contacts instead of N···H–O ones. The homogeneity of the network’s appearance in scanning tunneling microscopy (STM) and a habitual change in the STM features under certain tip conditions indicate that there is an equilibrium of tautomeric molecular states that may be influenced to some degree by STM stimuli. Overall, this study demonstrates how careful consideration of the precursor molecules can tune the architecture within a family of cocrystal networks and introduce desired bonding motifs that haven’t been achieved by solution-based synthesis for these species, such as the heterogeneous hydrogen bonds herein.

Further data

Item Type: Article in a journal
Refereed: Yes
Additional notes: Preprint; revised 17.12.2020
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Experimental Physics XI - Functional Nanostructures
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Experimental Physics XI - Functional Nanostructures > Chair Experimental Physics XI - Functional Nanostructures - Univ.-Prof. Dr. Axel Enders
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 29 Jan 2021 11:51
Last Modified: 29 Jan 2021 11:51
URI: https://eref.uni-bayreuth.de/id/eprint/62555