A straightforward method to quantify the electron-delocalizing ability of π-conjugated molecules

Abstract

Electronic delocalization is essential to the properties of π-conjugated molecules. We introduce the inter-fragment delocalization index (IFDI) as an easy-to-use computational method for quantifying the electronic delocalization in π-conjugated oligomers and molecular wire models. We show that the IFDI is related to the torsion barriers of π-conjugated dimers, and to the single-molecule conductance of several π-conjugated fragments. The IFDI is a useful screening technique for comparing different π-conjugated subunits as components in organic electronics, since it can quantify the influence of substitution position, structure, and (anti)aromaticity on delocalization.

David Bradley

PhD Student (2020-2023)

David received his undergraduate BSc degree from Northumbria University in 2016, before working in industry as an analytical chemist until 2018. He then started a 1-year research project in October 2018 at Durham University under the supervision of Dr James Walton, investigating aromatic transformations catalysed by η6-coordination to ruthenium. David joined the Peeks group in February 2020 and his research will focus on antiaromatic materials and their applications.

Callum Branley

Summer Vacation Research Student (2020)

Martin Peeks

Scientia Senior Lecturer

I am interested in understanding the fundamental chemistry of complex molecules and molecular systems.