Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects
Abstract
The present paper reports on a full quantum investigation of the optical properties of six Au(III) luminescent complexes. Among others, the most striking result concerns the reproduction of the luminescent spectra of two key complexes. These simulations are in very good agreement with the measured data when temperature effects are included in the computations. Vibrational modes involved in the emission signature are assigned for one complex. In this comprehensive approach, the model used is very complete and takes into account solvent effects and vibrational contributions to the electronic transitions among others.
Publisher URL: https://link.springer.com/article/10.1007/s00214-017-2135-6
DOI: 10.1007/s00214-017-2135-6
Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.
Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.