Investigation of ESIPT in a panel of chromophores presenting N-H…N intramolecular hydrogen bonds
Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 16, Issue: 46, Page: 25288-25295
2014
- 25Citations
- 20Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
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Metrics Details
- Citations25
- Citation Indexes25
- 25
- CrossRef24
- Captures20
- Readers20
- 20
Article Description
Thermodynamic and kinetic aspects of excited state intramolecular proton transfer (ESIPT) are investigated in 11 chromophores harboring an intramolecular N-H…N hydrogen bond [pyridyl pyrazole, pyridyl pyrrole, azaindole, pyridyl indole, pyrroloquinoline, and an analogue of the Blue Fluorescent Protein (BFP) chromophore] with the help of quantum mechanical calculations. For pyridyl pyrazoles, simulated spectra are used to help the interpretation of experimental ones and the effects of several substituents are investigated. Then it is shown that Time-Dependent Density Functional Theory fails to satisfactorily describe the energetic aspects of ESIPT for the BFP chromophore analogue. Equation-of-Motion Coupled Cluster theory is thus used to reach accurate insights for this challenging case. © the Owner Societies.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84908587190&origin=inward; http://dx.doi.org/10.1039/c4cp03223c; http://www.ncbi.nlm.nih.gov/pubmed/25336353; https://xlink.rsc.org/?DOI=C4CP03223C; http://xlink.rsc.org/?DOI=C4CP03223C; http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP03223C; https://dx.doi.org/10.1039/c4cp03223c; https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp03223c
Royal Society of Chemistry (RSC)
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