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- W2040289991 abstract "Abstract Formation of B 3 H 7 species from the protonation of B 3 H 8 − has been studied by ab initio calculations at the HF and correlated MP2 levels using extended basis set 6-31+G ∗∗ . Two elementary processes, B 3 H 8 − +H + →B 3 H 9 and B 3 H 9 →B 3 H 7 +H 2 , have been investigated. The calculated absolute values of B 3 H 8 − +H + →B 3 H 9 protonation energy are very high (above 314 kcal mol −1 ). Loss of molecular hydrogen from B 3 H 9 proceeds with an activation barrier above 12 kcal mol −1 , leading to a B 3 H 7 one-bridged structure. The activation barrier of reverse reaction is found non-negligible when the zero-point energy correction is added. The calculated energy and activation barriers of B 3 H 7 rearrangement are small, confirming the fluxional behaviour for this species. However, a mechanism of B 3 H 7 formation is proposed. The inclusion of a solvent reaction field using water as a solvent ( e =78.54) has a small influence on the energies and molecular properties." @default.
- W2040289991 created "2016-06-24" @default.
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- W2040289991 date "1999-11-01" @default.
- W2040289991 modified "2023-10-17" @default.
- W2040289991 title "Ab initio study of the formation of B 3 H 7 derivative from B 3 H 8 − anion protonation" @default.
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- W2040289991 doi "https://doi.org/10.1016/s0166-1280(99)00103-7" @default.
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