Tuning of dye optical properties by environmental effects: a QM/MM and experimental study† †Electronic supplementary information (ESI) available: (i) Force field parameters for the a and b fluorophores and (ii) MD simulation analysis of the b fluorophore. See DOI: 10.1039/c6cp00841k Click here for additional data file.

Tuning of dye optical properties by environmental effects: a QM/MM and experimental study† †Electronic supplementary information (ESI) available: (i) Force field parameters for the a and b fluorophores and (ii) MD simulation analysis of the b fluorophore. See DOI: 10.1039/c6cp00841k Click here for additional data file.

The present work is aimed at a deeper investigation of two recently synthesized heteroaromatic fluorophores by means of a computational multilayer approach, integrating quantum mechanics (QM) and molecular mechanics (MM).

Bibliographic Details
Main Authors: Del Frate, Gianluca, Bellina, Fabio, Mancini, Giordano, Marianetti, Giulia, Minei, Pierpaolo, Pucci, Andrea, Barone, Vincenzo
Format: Online
Language:English
Published: Royal Society of Chemistry 2016
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5123643/

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5123643/

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