Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters.

ABSTRACT: Hydridic-to-protonic dihydrogen bonds (DHBs) are involved in comprehensive structural and energetic evolution, and significantly affect reactivity and selectivity in solution and solid states. Grand challenges exist in understanding DHBs' bonding nature and strength, and how to harness DHBs. Herein we launched a combined photoelectron spectroscopy and multiscale theoretical investigation using monohydrated closo-dodecaborate clusters B₁₂X₁₂ ^2-·H₂O (X = H, F, I) to address such challenges. For the first time, a consistent and unambiguous picture is unraveled demonstrating that B-H⋯H-O DHBs are superior to the conventional B-X⋯H-O HBs, being 1.15 and 4.61 kcal mol^-1 stronger than those with X = F and I, respectively. Energy decomp

SUBMITTER: Jiang Y 

PROVIDER: S-EPMC9430482 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature