@article{7773dc9af3694382bc846011851bbabf,
title = "Breaking a dative bond with mechanical forces",
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.",
author = "Pengcheng Chen and Dingxin Fan and Yunlong Zhang and Annabella Selloni and Carter, {Emily A.} and Arnold, {Craig B.} and Dankworth, {David C.} and Rucker, {Steven P.} and Chelikowsky, {James R.} and Nan Yao",
note = "Funding Information: The authors gratefully acknowledge Yeju Zhou, Dan Gregory, Michele L. Sarazen, and Guangming Cheng for help with data processing and general discussion. This work was partially supported by ExxonMobil through its membership in the Princeton E-filliates Partnership of the Andlinger Center for Energy and the Environment. This research made use of the Imaging and Analysis Center operated by the Princeton Institute for the Science and Technology of Materials at Princeton University, which is supported in part by the Princeton Center for Complex Materials, a National Science Foundation Materials Research Science and Engineering Center (Grant No. DMR-2011750). D.F. and J.R.C. acknowledge support from the Welch Foundation under grant F-1837 and the U.S. Department of Energy under DOE/DE-FG02-06ER46286. The National Energy Research Scientific Computing (NERSC) and the Texas Advanced Computing Center (TACC) provided computational resources. Publisher Copyright: {\textcopyright} 2021, The Author(s).",
year = "2021",
month = dec,
day = "1",
doi = "10.1038/s41467-021-25932-6",
language = "English (US)",
volume = "12",
journal = "Nature Communications",
issn = "2041-1723",
publisher = "Nature Publishing Group",
number = "1",
}