Neutron Diffraction and Spectroscopic Studies of Intramolecular Tetrel Bonds in Three Fluorinated Zinc Complexes: Significant Redshift in the sp³ C-H Stretch Confirmed by Experiments and Theory.

ABSTRACT: 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-ZnCl₂ [2,6-(HCF₂CF₂CH₂OCH₂)₂-py-ZnCl₂], 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 ap

SUBMITTER: Lu N 

PROVIDER: S-EPMC12703683 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature