Issue 5, 2018

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Abstract

We present a computational strategy to simulate the absorption lineshape of a molecule embedded in a complex environment by using a polarizable QM/MM approach. This strategy is presented in two alternative formulations, one based on a molecular dynamics simulation of the structural fluctuations of the system and the other using normal modes and harmonic frequencies calculated on optimized geometries. The comparison for the case of a chromophore within a strongly inhomogeneous and structured environment, namely the intercalation pocket of DNA, shows that the MD-based approach is able to reproduce the experimental spectral bandshape. In contrast, the static approach overestimates the vibronic coupling, resulting in a much broader band.

Graphical abstract: The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Supplementary files

Article information

Article type
Paper
Submitted
25 Jän 2018
Accepted
02 Mär 2018
First published
05 Mär 2018

Photochem. Photobiol. Sci., 2018,17, 552-560

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

D. Loco, S. Jurinovich, L. Cupellini, M. F. S. J. Menger and B. Mennucci, Photochem. Photobiol. Sci., 2018, 17, 552 DOI: 10.1039/C8PP00033F

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.

Spotlight

Advertisements