Breaking a dative bond with mechanical forces

Pengcheng Chen, Dingxin Fan, Yunlong Zhang (), Annabella Selloni, Emily A. Carter, Craig B. Arnold, David C. Dankworth, Steven P. Rucker, James R. Chelikowsky () and Nan Yao ()
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Pengcheng Chen: Princeton University
Dingxin Fan: University of Texas at Austin
Yunlong Zhang: ExxonMobil Research and Engineering Company
Annabella Selloni: Princeton University
Emily A. Carter: Princeton University
Craig B. Arnold: Princeton University
David C. Dankworth: ExxonMobil Research and Engineering Company
Steven P. Rucker: ExxonMobil Research and Engineering Company
James R. Chelikowsky: University of Texas at Austin
Nan Yao: Princeton University

Nature Communications, 2021, vol. 12, issue 1, 1-7

Abstract: Abstract Bond breaking and forming are essential components of chemical reactions. Recently, the structure and formation of covalent bonds in single molecules have been studied by non-contact atomic force microscopy (AFM). Here, we report the details of a single dative bond breaking process using non-contact AFM. The dative bond between carbon monoxide and ferrous phthalocyanine was ruptured via mechanical forces applied by atomic force microscope tips; the process was quantitatively measured and characterized both experimentally and via quantum-based simulations. Our results show that the bond can be ruptured either by applying an attractive force of ~150 pN or by a repulsive force of ~220 pN with a significant contribution of shear forces, accompanied by changes of the spin state of the system. Our combined experimental and computational studies provide a deeper understanding of the chemical bond breaking process.

Date: 2021
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DOI: 10.1038/s41467-021-25932-6

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