Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters
Yanrong Jiang, Qinqin Yuan, Wenjin Cao, Zhubin Hu, Yan Yang, Cheng Zhong, Tao Yang, Haitao Sun, Xue‐Bin Wang, Zhenrong Sun
Abstract
stronger than those with X = F and I, respectively. Energy decomposition analyses reveal that induction and dispersion terms make pronounced contributions resulting in a stronger B-H⋯H-O DHB. These findings call out more attention to the prominent roles of DHBs in water environments and pave the way for efficient and eco-friendly catalytic dihydrogen production based on optimized hydridic-to-protonic interactions.
Topics & Concepts
ChemistryBoron Compounds in ChemistryCrystallography and molecular interactionsNuclear Physics and Applications