Full cLR-PCM calculations of the solvatochromic effects on emission energies

Literature Information

Publication Date 2014-10-13
DOI 10.1039/C4CP03919J
Impact Factor 3.676
Authors

Siwar Chibani, Šimon Budzák, Miroslav Medved', Benedetta Mennucci


View Original

Abstract

We compare the solvatochromic shifts measured experimentally and obtained theoretically for the emission of several substitued fluorophores (indole, benzofurazan, naphthalimide…). Our theoretical protocol relies on time-dependent density functional theory and uses several variations of the polarisable continuum model. In particular, we compare the merits of the linear-response and the corrected linear response approaches, the latter being used for both energetic and structural calculations. It turns out that performing fully-consistent corrected linear response calculations yields the smallest mean signed and absolute errors for the solvatochromic shifts, although optimizing the excited-state structures at the linear-response level only induces limited increase of the average deviations. In contrast, for auxochromic effects, the average errors provided by the two solvation models are very similar.

Related Literature

H2 reduction of Gd- and Sm-doped ceria compared to pure CeO2 at high temperatures: effect on structure, oxygen nonstoichiometry, hydrogen solubility and hydroxyl chemistry

Matthias Grünbacher, Lukas Schlicker, Maged F. Bekheet, Aleksander Gurlo, Bernhard Klötzer, Simon Penner

2018-08-10 Paper

DOI: 10.1039/C8CP04350G

Multi-step phase-cycling in a free-electron laser-powered pulsed electron paramagnetic resonance spectrometer

Samuel Aronson, Steffen J. Glaser

2018-06-07 Paper

DOI: 10.1039/C8CP01876F

Observation of middle-sized metal clusters in femtosecond laser ablation plasmas through nonlinear optics

M. Oujja, J. G. Izquierdo, L. Bañares, R. de Nalda, M. Castillejo

2018-05-28 Paper

DOI: 10.1039/C8CP02825G

A molecular quantum switch based on tunneling in meta-d-phenol C6H4DOH

Sieghard Albert, Ziqiu Chen, Robert Prentner, Martin Quack

2018-03-01 Communication

DOI: 10.1039/C8CP00133B

Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites

Dongshuai Hou, Pan Feng, Jiao Yu, Jinyang Jiang

2018-02-20 Paper

DOI: 10.1039/C8CP00328A

Spectroscopy and dynamics of dehydrobenzo[12]annulene derivatives possessing peripheral carboxyphenyl groups: theory and experiment

Eduardo Gomez, Mario Gutiérrez, Miquel Moreno, Ichiro Hisaki, Schoichi Nakagawa, Abderrazzak Douhal

2017-12-13 Paper

DOI: 10.1039/C7CP06819K

Different effects of water molecules on CO oxidation with different reaction mechanisms

Shan Ping Liu, Ming Zhao, Guo En Sun, Wang Gao, Qing Jiang

2018-02-22 Paper

DOI: 10.1039/C8CP00035B

A computational study of high pressure polymorphic transformations in monazite-type LaPO4

P. S. Ghosh, K. Ali, A. Arya

2018-02-13 Paper

DOI: 10.1039/C7CP05587K

Bright, stable, and tunable solid-state luminescence of carbon nanodot organogels

Lizhe Liu, Li Wang, Guangsheng Luo, Chunlan Mo, Chenliang Chang

2018-06-11 Paper

DOI: 10.1039/C8CP02069H

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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.