Issue 46, 2021

Nonradiative relaxation mechanisms of the elusive silole molecule

Abstract

Silole derivatives have been extensively employed for developing organic optoelectronics, but few studies focused on the photophysical properties of the silole molecule. In this work, we investigate these properties by computing the absorption spectra and performing nonadiabatic molecular dynamics of silole employing the algebraic diagrammatic construction [ADC(2)] and extended multi-state XMS-CASPT2 ab initio electronic structure methods. For vertical excitations and excited state optimizations, the equation of motion coupled-cluster singles and doubles (EOM-CCSD) was also used. The nuclear ensemble and the fewest-switches surface hopping molecular dynamics methods coupled with the first two high-level electronic structure methods were applied to probe the relaxation mechanisms of silole. We could reproduce the experimental first absorption maximum value and found an ultrafast relaxation process occurring exclusively through ring-puckering distortions without breaking ring bonds or hydrogen elimination. Minimum energy conical intersection optimizations were carried out and potential energy curves, including triplet states, were calculated to further elucidate the relaxation process of silole.

Graphical abstract: Nonradiative relaxation mechanisms of the elusive silole molecule

Supplementary files

Article information

Article type
Paper
Submitted
19 Aug 2021
Accepted
04 Nov 2021
First published
23 Nov 2021

Phys. Chem. Chem. Phys., 2021,23, 26561-26574

Nonradiative relaxation mechanisms of the elusive silole molecule

D. de Castro Araujo Valente, I. Borges and T. M. Cardozo, Phys. Chem. Chem. Phys., 2021, 23, 26561 DOI: 10.1039/D1CP03803F

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