Investigation of ESIPT in a panel of chromophores presenting N–H⋯N intramolecular hydrogen bonds

Literature Information

Publication Date 2014-09-30
DOI 10.1039/C4CP03223C
Impact Factor 3.676
Authors

Pierre O. Hubin, Adèle D. Laurent, Daniel P. Vercauteren


View Original

Abstract

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.

Related Literature

Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

Johanna I. Fuks, Lionel Lacombe, Søren E. B. Nielsen, Neepa T. Maitra

2018-10-02 Paper

DOI: 10.1039/C8CP03957G

Central substitution of azacalixphyrins: a strategy towards acidochromic NIR dyes

Cloé Azarias, Simon Pascal, Olivier Siri, Denis Jacquemin

2018-07-11 Paper

DOI: 10.1039/C8CP03789B

Design of iron atom modified thiophene-linked metalloporphyrin 2D conjugated microporous polymer as CO2 reduction photocatalyst

Chongyang Chen, Chao Tang, Weiwei Xu, Youyong Li, Lai Xu

2018-03-12 Paper

DOI: 10.1039/C8CP00974K

Back cover

Cover

DOI: 10.1039/C8CP91903H

Spatially confined luminescence process in tip-modified heterogeneous-structured microrods for high-level anti-counterfeiting

Yangbo Wang, Dandan Ju, Aihua Zhou, Feng Song, Ling Huang

2018-03-07 Paper

DOI: 10.1039/C8CP00363G

Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations

Marko Mladenović, Nenad Vukmirović

2018-09-20 Paper

DOI: 10.1039/C8CP03726D

The adsorption of helium atoms on small cationic gold clusters

Marcelo Goulart, Lorenz Kranabetter, Martin Kuhn, Paul Martini, Norbert Gitzl, Manuel Rainer, Johannes Postler, Paul Scheier, Andrew M. Ellis

2018-03-19 Paper

DOI: 10.1039/C8CP01273C

fvs-Si48: a direct bandgap silicon allotrope

Menglei Hu, Ziao Wang, Yanheng Xu, Jiechun Liang, Jiagen Li, Xi Zhu

2018-07-16 Paper

DOI: 10.1039/C8CP03165G

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.