Antiaromaticity gain increases the potential for n-type charge transport in hydrogen-bonded π-conjugated cores.

ABSTRACT: Density functional theory computations suggest that formally non-aromatic organic dyes, like diketopyrrolopyrrole, naphthodipyrrolidone, indigo, and isoindigo, show increased [4n] π-antiaromatic character and decreased LUMO orbital energies upon hydrogen bonding, making them suitable molecular candidates for applications in n-type organic field effect transistors.

SUBMITTER: Wen Z 

PROVIDER: S-EPMC7046090 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature