Polycyclocondensation of bis[4‐(4′‐acetylphenoxy)phenyl]‐C,C′‐o‐carborane

Korshak, V.V.; Teplyakov, M. M.; Khotina, Irina A.; Kovalyev, A. I.

doi:10.1002/actp.1988.010390812

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A computational study of the lowest singlet and triplet states of neutral and dianionic 1,2‐substituted icosahedral and octahedral o‐carboranes

Oliva

Serrano‐Andrés

2006

J Comput Chem

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This work introduces a calibrated B3LYP/6-31G(d) study on the electronic structure of singlet and triplet neutral species of 1,2-substituted icosahedral 1,2-R(2)-1,2-C(2)B(10)H(10) and octahedral 1,2-R(2)-1,2-C(2)B(4)H(4) molecules with R = {H, OH, SH, NH(2), PH(2), CH(3), SiH(3)} and their respective dianions formed by proton removal on each R group. A variety of small adiabatic singlet-triplet gaps DeltaE(ST) are obtained from these systems ranging from 2.93 eV (R = NH(2))

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