Issue 33, 2021

Two-photon absorption of dipolar and quadrupolar oligothiophene-cored chromophore derivatives containing terminal dimesitylboryl moieties: a theoretical (DFT) structure–property investigation

Abstract

A series of dipolar and quadrupolar dimesitylboryl (BMes2) derivatives containing different thiophene oligomers as the central conjugated bridge to which BMes2 substituents are appended at both ends have been investigated theoretically via density functional theory (DFT) and time-dependent (TD) DFT calculations. The results indicate that for all quadrupolar compounds studied the excited state reached by the two-photon absorption (2PA) is the S2 state which is one-photon forbidden and which corresponds to the HOMO to LUMO+1 electronic transition. When the terminal alkene (double) bonds in the nV species, containing n thiophene rings in the conjugated bridge, are replaced by alkyne (triple) bonds, giving the nT compounds, an increase of the 2PA cross-sections is always stated. Modification of the conjugated linker and addition of trimethylammonium (NMe3+) substituents to the phenyl rings of the terminal BMes2 moieties show two 2PA peaks at different wavelengths with the low energy one corresponding to the population of the S2 excited state and the second one corresponding to the population of a higher excited state. Substitution of the NMe3+ groups by neutral electron-attracting cyano (CN) groups shows lower 2PA cross-sections.

Graphical abstract: Two-photon absorption of dipolar and quadrupolar oligothiophene-cored chromophore derivatives containing terminal dimesitylboryl moieties: a theoretical (DFT) structure–property investigation

Supplementary files

Article information

Article type
Paper
Submitted
24 Бер 2021
Accepted
14 Тра 2021
First published
19 Тра 2021

New J. Chem., 2021,45, 15074-15081

Two-photon absorption of dipolar and quadrupolar oligothiophene-cored chromophore derivatives containing terminal dimesitylboryl moieties: a theoretical (DFT) structure–property investigation

A. Amar, A. Elkechai, J. Halet, F. Paul and A. Boucekkine, New J. Chem., 2021, 45, 15074 DOI: 10.1039/D1NJ01467F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements