Issue 12, 1985

Electronic structures of the closo-thiaboranes 1-SB9H9 and 1-SB11H11. Electrophilic substitution in 1-SB9H2

Abstract

Comparison of the results of MNDO calculations for 1 -SB9H9 and the previously reported gas-phase photoelectron spectrum enables the cluster-bonding molecular orbitals to be assigned. The electronic structure of 1-SB9H9 is compared with those of [B10H10]2–, 1,10-B10H8(N2)2′ and 1,10-C2B8H10. The cluster bonding in these compounds is found to be very similar. The bonding in 1-SB11H11 is also analysed. Possible sites for the substitution of 1-SB9H9 by electrophiles X+(e.g. H+) are examined. The observed substitution patterns are rationalised on the basis of the calculated atomic charges and the composition of the highest filled molecular orbitals.

Article information

Article type
Paper

J. Chem. Soc., Dalton Trans., 1985, 2591-2594

Electronic structures of the closo-thiaboranes 1-SB9H9 and 1-SB11H11. Electrophilic substitution in 1-SB9H2

J. MacCurtain, P. Brint and T. R. Spalding, J. Chem. Soc., Dalton Trans., 1985, 2591 DOI: 10.1039/DT9850002591

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