@article{4b713de340e042f8ba34729027dc31b9,
title = "Unusual Changes of C−H Bond Lengths in Chiral Zinc Complexes Induced by Noncovalent Interactions",
abstract = "In order to better understand the effect of non-covalent weak interactions on molecules, we have explored a variety of weak interactions, such as improper H-bonding (HB), tetrel bonds (TBs) and halogen bonds, in fluorinated chiral zinc complexes. High resolution neutron diffraction studies revealed a methylene carbon-hydrogen bond elongation and shortening due to TB and improper HB interactions, respectively. To show the accumulative effects of multiple weak interactions on the C−H bond, three types of tetrel bonds have been carefully examined. We have also shown how C−H bond elongation can be easily offset by forming an improper HB with the H atom from this C−H bond. Non-covalent interaction and electrostatic potential analysis investigations have been used to affirm the nature of the interactions based on density functional theory (DFT) and other related calculations.",
keywords = "C−H Bond Elongation, Fluorine, Hydrogen Bonds, Neutron Diffraction, Tetrel Bonds",
author = "Vijayanath Elakkat and Eskedar Tessema and Lin, {Chia Her} and Xiaoping Wang and Chang, {Huan Cheng} and Zheng, {You Ning} and Huang, {Yu Cheng} and Gurumallappa and Zhang, {Zhong Yun} and {Long Chan}, Ka and Rahayu, {Hening A.} and Francisco, {Joseph S.} and Norman Lu",
note = "Funding Information: N.L. gratefully acknowledges both Ministry of Science and Technology (MOST 110‐2113‐M‐027‐006) and NSRRC in Taiwan for funding (N‐2022‐R‐001). N.L. also thanks Prof. C.‐H. Lai from Chung Shan Medical University for discussions on the NBO calculations. We thank to National Center for High‐performance Computing (NCHC) of National Applied Research Laboratories (NARLabs) in Taiwan for providing computational and storage resources. The research used resources at the Spallation Neutron Source (TOPAZ beamline), a Department of Energy (DOE) Office of Science User Facility operated by ORNL. This manuscript has been co‐authored by UT‐Battelle, LLC, under contract DE‐AC05‐00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid‐up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. ( http://energy.gov/downloads/doe‐public‐access‐plan ). Funding Information: N.L. gratefully acknowledges both Ministry of Science and Technology (MOST 110-2113-M-027-006) and NSRRC in Taiwan for funding (N-2022-R-001). N.L. also thanks Prof. C.-H. Lai from Chung Shan Medical University for discussions on the NBO calculations. We thank to National Center for High-performance Computing (NCHC) of National Applied Research Laboratories (NARLabs) in Taiwan for providing computational and storage resources. The research used resources at the Spallation Neutron Source (TOPAZ beamline), a Department of Energy (DOE) Office of Science User Facility operated by ORNL. This manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. (http://energy.gov/downloads/doe-public-access-plan). Publisher Copyright: {\textcopyright} 2022 Wiley-VCH GmbH.",
year = "2023",
month = feb,
day = "1",
doi = "10.1002/anie.202215438",
language = "English",
volume = "62",
journal = "Angewandte Chemie - International Edition",
issn = "1433-7851",
publisher = "John Wiley and Sons Ltd",
number = "6",
}