Abstract
Quantum chemical B3LYP/6-311G** calculations revealed that oligomers of a system containing a six-coordinate carbon atom at the center of a carbon framework composed of three 3,6-diboracyclohexa-1,4-diene rings annelated at double bonds remain energetically stable as the number of monomer units increases up to four. All oligomers have triplet ground states, the singlet states lying about 20 kcal mol−1 higher in energy. Similar systems with B-B groups replaced by unsaturated (C=C) and saturated (HC-CH) hydrocarbon fragments lose their stability as the length of the oligomer chain increases.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, 1501–1506, August, 2011.
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Avakyan, V.E., Minyaev, R.M. & Minkin, V.I. Stability and properties of oligomeric organoboron structures with six-coordinate carbon atoms at centers of hydrocarbon frameworks. Russ Chem Bull 60, 1525–1530 (2011). https://doi.org/10.1007/s11172-011-0227-3
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DOI: https://doi.org/10.1007/s11172-011-0227-3