biostudies-literatureLu NNational Science and Technology Council45270-45282https://www.ebi.ac.uk/biostudies/studies/S-EPMC12703683biostudies-literatureUnknown147(49)Three fluorinated Zn complexes were synthesized and characterized. Their single crystals were grown and studied via X-ray and neutron diffraction methods. These fluorinated metal complexes tend to form two special noncovalent interactions: an intramolecular tetrel bond (TB) and an intramolecular blueshifting hydrogen bond (HB). In 4FH-ZnCl<sub>2</sub> [2,6-(HCF<sub>2</sub>CF<sub>2</sub>CH<sub>2</sub>OCH<sub>2</sub>)<sub>2</sub>-py-ZnCl<sub>2</sub>], an intramolecular TB induces significant elongation of a C-H bond in a methylene group, H1A-C1-H1B, to 1.108(2) Å, whereas the intramolecular C1-H1A···F2 blueshifting HB shortens the C1-H1A bond to 1.092(1) Å. Thus, C1-H1B is longer than C1-H1A by 16(2) mÅ such that either one of the C1-H1 stretches becomes a methine-like stretch with a peak apJournal of the American Chemical SocietyNeutron Diffraction and Spectroscopic Studies of Intramolecular Tetrel Bonds in Three Fluorinated Zinc Complexes: Significant Redshift in the sp<sup>3</sup> C-H Stretch Confirmed by Experiments and Theory.PMC12703683111-2113-M-027-010112-2113-M-027-005Zeng PXGowda YFrancisco JSHuang YCChan KLGurumallappa GLu NLin YCHsieh YTTessema ETsai MHLiu PYChang HCfalseNeutron Diffraction and Spectroscopic Studies of Intramolecular Tetrel Bonds in Three Fluorinated Zinc Complexes: Significant Redshift in the sp<sup>3</sup> C-H Stretch Confirmed by Experiments and Theory.Three fluorinated Zn complexes were synthesized and characterized. Their single crystals were grown and studied via X-ray and neutron diffraction methods. These fluorinated metal complexes tend to form two special noncovalent interactions: an intramolecular tetrel bond (TB) and an intramolecular blueshifting hydrogen bond (HB). In 4FH-ZnCl<sub>2</sub> [2,6-(HCF<sub>2</sub>CF<sub>2</sub>CH<sub>2</sub>OCH<sub>2</sub>)<sub>2</sub>-py-ZnCl<sub>2</sub>], an intramolecular TB induces significant elongation of a C-H bond in a methylene group, H1A-C1-H1B, to 1.108(2) Å, whereas the intramolecular C1-H1A···F2 blueshifting HB shortens the C1-H1A bond to 1.092(1) Å. Thus, C1-H1B is longer than C1-H1A by 16(2) mÅ such that either one of the C1-H1 stretches becomes a methine-like stretch with a peak ap2025-01-01T00:00:00Z2025 Dec2026-06-12T10:14:39.66Z2026-06-12T03:12:14.055ZS-EPMC127036834129236410.1021/jacs.5c15040