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- W2024017070 abstract "The isomerization of the cyanoborate molecule has been investigated along the reaction path which includes the shift of the BH2 group around the CN bond. By optimizing the structures at SCF/4–31G and SCF/6–31G(d,p) levels for the proposed mechanism, the three minima and the two transition states have been located. The kinetic stability of the isomers was investigated in terms of activation barriers calculated at the CCSD + T(CCSD)/DZ + P level of theory. It was found that inclusion of electron correlation and zero point vibration corrections reduces the barriers of isomerization to values acceptable for the gas phase (162kJ mol−1 for the forward and 169k Jmol−1 for the reverse reaction). An alternative mechanism, based on the idea of dissociation to HNC and BH3 in the first step, is investigated for the reverse reaction." @default.
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- W2024017070 date "1992-06-01" @default.
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- W2024017070 title "The isomerization of HNCBH3 ⇌ HCNBH3" @default.
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- W2024017070 doi "https://doi.org/10.1016/0166-1280(92)85069-w" @default.
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