Structural studies of some push-pull N-arylbenzazoles

Lynne A. Crawford, Maria Ieva, Hamish McNab, Simon Parsons

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

X-Ray crystal structures, and calculated structures (at B3LYP/6-31G level) are reported for seven N-arylbenzazoles (two carbazoles, indoles and benzimidazoles, and one indazole) bearing electron withdrawing groups in the 2-position of the N-aryl ring. The structures are markedly non-planar by rotation around the N-aryl bond, with the substituent in most cases lying s-E in relation to the N-aryl bond; intermolecular electrostatic interactions in the crystal rationalise the two examples in which an s-Z conformation is observed. A large interplanar angle between the benzazole and the N-aryl planes is associated with a small interplanar angle between the planes of the N-aryl group and the substituent and vice versa.

Original languageEnglish
Pages (from-to)7147-7152
Number of pages6
JournalDalton Transactions
Issue number30
Publication statusPublished - 2010


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