Full cLR-PCM calculations of the solvatochromic effects on emission energies
Literature Information
Siwar Chibani, Šimon Budzák, Miroslav Medved', Benedetta Mennucci
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.
Recommended Journals
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
DOI: 10.1039/C8CP04350G
Multi-step phase-cycling in a free-electron laser-powered pulsed electron paramagnetic resonance spectrometer
Samuel Aronson, Steffen J. Glaser
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
DOI: 10.1039/C8CP02825G
A molecular quantum switch based on tunneling in meta-d-phenol C6H4DOH
Sieghard Albert, Ziqiu Chen, Robert Prentner, Martin Quack
DOI: 10.1039/C8CP00133B
Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites
Dongshuai Hou, Pan Feng, Jiao Yu, Jinyang Jiang
DOI: 10.1039/C8CP00328A
Visible-light-driven CO2 photoreduction over ZnxCd1−xS solid solution coupling with tetra(4-carboxyphenyl)porphyrin iron(iii) chloride
Xuehua Zhang, Chunchao Hou, Lin Lin
DOI: 10.1039/C8CP02774A
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
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
DOI: 10.1039/C8CP00035B
A computational study of high pressure polymorphic transformations in monazite-type LaPO4
P. S. Ghosh, K. Ali, A. Arya
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
DOI: 10.1039/C8CP02069H
You might also like
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...
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...
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...
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) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
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...
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)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
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...
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...
Source Journal
Physical Chemistry Chemical Physics

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.










![[5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid structure [5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/121/1217501-26-2-505c.webp)



