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• W2004653990 abstract "Binding energies for the sequential addition of two dihydrogen ligands to ground-state B+(1S0) ions have been measured with use of equilibrium methods. The dissociation energies at 0 K were determined to be 3.8 and 3.0 kcal/mol, respectively. Similar measurements on inserted HBH+(1 ground state) ions yielded binding energies of 14.7 and 18.0 kcal/mol for the addition of the first two H2 ligands. Injection of B+ into a cell containing 5 Torr of H2 near 100 K resulted in a BH6+ terminal ion that was not in equilibrium with the lower mass B+, B+(H2), and B+(H2)2 species. The rate constant for formation of this BH6+ terminal ion was measured as a function of temperature and found to peak near 100 K, rapidly decreasing at higher and lower temperatures. This highly unusual behavior was successfully quantitatively modeled by assuming the following mechanism, B+ + 3H2 ⇄ B+(H2)3 ↬ HBH(H2)2+, where the third uninserted cluster could rearrange with a 0.52 ± 0.5 kcal/mol barrier to form the much lower energy inserted ion. High-level ab initio calculations (ref 17) found a barrier of 77 kcal/mol for this insertion process when ground-state B+ reacts with a single H2 molecule. Our experiments show that addition of two weakly bound H2 ligands reduces the barrier to near zero. To confirm this result, large basis set DFT calculations were done to explore the reaction pathway. These calculations do, in fact, predict a near-zero barrier for insertion upon adding a third H2 to ground-state B+(H2)2 ions. This DFT result has recently been confirmed by high-level ab initio calculations published elsewhere (refs 29 and 30). Additional high-level ab initio calculations on the B+(H2)2 clusters are reported here and provide quantitative agreement with the measured bond energies." @default.
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• W2004653990 date "1998-07-17" @default.
• W2004653990 modified "2023-09-25" @default.
• W2004653990 title "Cluster-Assisted Thermal Energy Activation of the H−H σ Bond in H₂ by Ground State B⁺(¹S₀) Ions: Overcoming a 77 kcal/mol Barrier" @default.
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• W2004653990 doi "https://doi.org/10.1021/ja9739751" @default.
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