1,1- and 1,2-isomers of the diborane(4) compound B(2){1,2-(NH)(2)C(6)H(4)}(2) and a TCNQ Co-crystal of the 1,1-isomer

• Published in: Dalton transactions : an international journal of inorganic chemistry no. 27; pp. 5348 - 5354
• Main Authors: Alibadi, M A M, Batsanov, A S, Bramham, G, Charmant, J P H, Haddow, M F, Mackay, L, Mansell, S M, McGrady, J E, Norman, N C, Roffey, A, Russell, C A
• Format: Journal Article
• Language: English
• Published: England 21.07.2009
• ISSN: 1477-9226
• DOI: 10.1039/b822225h

The synthesis and X-ray crystal structures of the diborane(4) isomers 1,1-B(2){1,2-(NH)(2)C(6)H(4)}(2) and 1,2-B(2){1,2-(NH)(2)C(6)H(4)}(2) are described together with the results of quantum chemical calculations which shed light on their relative stabilities and degree of aromaticity. Spectroscopic data are also provided for both isomers of the 4-methyl aryl derivative. The compound 1,1-B(2){1-O-2-(NH)C(6)H(4)}(2) has also been prepared and structurally characterised but no evidence was obtained for the corresponding 1,2-isomer. The compound 1,1-B(2){1,2-(NH)(2)C(6)H(4)}(2) forms a co-crystal with TCNQ, the structure of which is also reported.