Unusual Changes of C−H Bond Lengths in Chiral Zinc Complexes Induced by Noncovalent Interactions. (4th January 2023)

• Record Type: Journal Article
• Authors: Elakkat, Vijayanath; Tessema, Eskedar; Lin, Chia‐Her; Wang, Xiaoping; Chang, Huan‐Cheng; Zheng, You‐Ning; Huang, Yu‐Cheng; Gurumallappa, ; Zhang, Zhong‐Yun; Long Chan, Ka; Rahayu, Hening A.; Francisco, Joseph S.; Lu, Norman
• Is Part Of: Angewandte Chemie. Volume 135:Number 6(2023)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2023-01-04
• Subjects: C−H Bond Elongation -- Fluorine -- Hydrogen Bonds -- Neutron Diffraction -- Tetrel Bonds; Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.202215438
• Languages: English
• ISSNs: 0044-8249

Abstract

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. Abstract : High‐resolution neutron diffraction studies have been successfully performed on chiral complexes to observe C−H bond elongations and shortenings caused by three types of tetrel bonds (TBs) and a trifurcated improper hydrogen bond, respectively. This study helps to fundamentally understand uncommon and subtle C−H bond changes induced by weak interactions.