2008
DOI: 10.1063/1.2976761
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Steric and hyperconjugative contributions to rotation barriers in diboron analogs B2L4 (L=F, OH, NH2, CH3, and H)

Abstract: The rotational barriers of B(2)L(4) (where L = F, OH, NH(2), CH(3), and H) were investigated with respect to the hyperconjugation and steric effects at the levels of RHF, MP2, and B3LYP using a basis set of 6-311G(d,p). At all levels of theory, the LBBL dihedral angle of the minimum energy conformation was found to increase with decreasing electronegativity of the atom bonded to boron. The L substituents that possess no lone pairs have greater steric exchange energy, destabilizing the planar conformation relat… Show more

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Cited by 3 publications
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“…Some theoretical studies were carried out on this type of compound. [18] A significant hyperconjugation from the free lone pairs of the nitrogens into the empty p-orbitals of the borons was calculated. Interactions showed no involvement of the BÀ B bond, thus not changing bond properties.…”
Section: Resultsmentioning
confidence: 99%
“…Some theoretical studies were carried out on this type of compound. [18] A significant hyperconjugation from the free lone pairs of the nitrogens into the empty p-orbitals of the borons was calculated. Interactions showed no involvement of the BÀ B bond, thus not changing bond properties.…”
Section: Resultsmentioning
confidence: 99%