1991
DOI: 10.1002/qua.560400310
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Ab initio MRDCI calculations on cubane (neutral, carbocation, carboanion) and dissociation of nitrocubanes based on localized orbitals

Abstract: Ab initio MRMI calculations based on localized orbitals were carried out for cubane (neutral, carbocation, carboanion) both in our customary MODPOT basis set and in an all-electron 4-31G basis set. The calculated MRHI charge distributions on C1 (the skeletal atom from which the H -or H + was removed) (ab initio MODPOT neutral 4.221, carbocation 3.796, carboanion 4.282; all-electron 4-31G neutral 6.171, carbocation 5.717, carboanion 6.078) indicate that the + or -charge does not remain localized on C1 but redis… Show more

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Cited by 9 publications
(1 citation statement)
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“…The strain energy is around 670 kJ/mol (657 from Kybett et al, 695 from Schleyer et al, 674 from Kirklin et al) and it also has a density (1.29 g/cm 3 ) much higher than normal hydrocarbons. CUB has been extensively studied by a variety of approaches including theory and experiments focusing on mass spectrometry and ion chemistry, , pyrolysis, matrix radiolysis, and synthesis (see Eaton, Griffin and Marchand, and refs therein).…”
Section: Introductionmentioning
confidence: 99%
“…The strain energy is around 670 kJ/mol (657 from Kybett et al, 695 from Schleyer et al, 674 from Kirklin et al) and it also has a density (1.29 g/cm 3 ) much higher than normal hydrocarbons. CUB has been extensively studied by a variety of approaches including theory and experiments focusing on mass spectrometry and ion chemistry, , pyrolysis, matrix radiolysis, and synthesis (see Eaton, Griffin and Marchand, and refs therein).…”
Section: Introductionmentioning
confidence: 99%