Investigation of the Substitution Site Effect ono-Carborane-Based Chromophores by Anthracene Introduction at the B(3) Position

Abstract o-Carborane-based emitters have been greatly developed over the last ten years. From the viewpoint of molecular symmetry, o-carborane has one type of equivalent carbon and four types of equivalent boron atoms. However, in contrast to the vast research of aryl-modified o-carboranes on the carbon atom of o-carborane, substitution on the boron atom is less investigated. Herein, we introduced an anthracene unit on the B(3) position of o-carborane and explored the substitution position effect by comparison with the previously reported C(1)-substituted regioisomer. Single-crystal structures, optical measurements, and quantum chemical calculation revealed the significant impact of the substitution position, especially in the intramolecular charge transfer (ICT) process.