A Doubly Bridged Bis(phenylethynyl)benzene: Different from a Twisted Tolan.

Manuel HodeckerYury KozhemyakinSvenja WeigoldFrank RomingerJan FreudenbergAndreas Dreuw Uwe H F Bunz

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2020)

The synthesis of a doubly bridged 1,4-bis(phenylethynyl)benzene is reported. The target displays photophysical properties, distinctly different from that of its congeners, the singly bridged tolans. Quantum-chemical calculations suggest a lack of planarization of the bridged bis(phenylethynyl)benzene in the first excited state.

Keyphrases

ionic liquid
molecular dynamics
density functional theory
molecular dynamics simulations