On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS)

Schoeller W, Rozhenko A, Bourissou D, Bertrand G (2003)
CHEMISTRY-A EUROPEAN JOURNAL 9(15): 3611-3617.

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Abstract
The concept of through-space versus through-bond interactions on the stabilization of biradical structures with a singlet or triplet ground state is evaluated for the 1,3-diboracyclobutane-1,3-diyls and related congeners. Singlet biradicals are favored when the intermediate units E feature singlet character (PH2+, AsH2+), while E fragments with triplet character (NH2+) induce small energy separations between the lowest singlet and triplet states. These considerations are supported by quantum chemical calculations with energy optimization at 1) MCSCF level plus MR-MP2 correction, 2) MRMP2 level, and 3) two different types of density functional levels for the planar (D-2h) geometries. The singlet-triplet energy separations in the planar compounds increase with increasing singlet stability of the corresponding E fragments. In addition to this newly developed principal features for singlet stabilization, which primarily occurs in bonded structures with higher main-group elements, the corresponding valence isomers with bicyclobutane, cyclobutene and cis-butadiene structures are investigated.
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Schoeller W, Rozhenko A, Bourissou D, Bertrand G. On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL. 2003;9(15):3611-3617.
Schoeller, W., Rozhenko, A., Bourissou, D., & Bertrand, G. (2003). On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL, 9(15), 3611-3617.
Schoeller, W., Rozhenko, A., Bourissou, D., and Bertrand, G. (2003). On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL 9, 3611-3617.
Schoeller, W., et al., 2003. On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL, 9(15), p 3611-3617.
W. Schoeller, et al., “On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS)”, CHEMISTRY-A EUROPEAN JOURNAL, vol. 9, 2003, pp. 3611-3617.
Schoeller, W., Rozhenko, A., Bourissou, D., Bertrand, G.: On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL. 9, 3611-3617 (2003).
Schoeller, Wolfgang, Rozhenko, A, Bourissou, D, and Bertrand, G. “On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS)”. CHEMISTRY-A EUROPEAN JOURNAL 9.15 (2003): 3611-3617.
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