The mechanism of excited-state proton transfer in 1-naphthol–piperidine clusters
Literature Information
Toshihiko Shimizu, Shun Manita, Shunpei Yoshikawa, Kenro Hashimoto, Mitsuhiko Miyazaki, Masaaki Fujii
The geometries of 1-naphthol–(piperidine)n (1-NpOH–(Pip)n) (n = 0–3) clusters have been calculated by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods to investigate excited-state proton transfer (ESPT) in the low-lying singlet excited states, La and Lb. For the n = 1 cluster, no PT structure was found in Lb and La as well as the ground state, S0. For n = 2, optically accessible Lb from S0 shows the PT structure. We therefore concluded that the threshold size of ESPT is n = 2, which is consistent with previous experimental results. ESPT in 1-NpOH–(Pip)n is simply triggered by optical excitation to Lb. It is essentially different from the 1-NpOH–(NH3)n cluster in which an internal conversion process is required to promote ESPT. From the calculated structures, the importance of the solvation of the π-ring is strongly suggested rather than the proton affinity in ESPT.
Recommended Journals

Journal of the Chinese Chemical Society

Cement and Concrete Research

Chemistry of Natural Compounds

Advances in Colloid and Interface Science

Chemical Reviews

Chemical & Pharmaceutical Bulletin

Bulletin of the Chemical Society of Japan

Accounts of Chemical Research

Australian Journal of Chemistry

Chemistry of Heterocyclic Compounds
Related Literature
On the electron-induced isotope fractionation in low temperature 32O2/36O2 ices—ozone as a case study
B. Sivaraman, A. M. Mebel, N. J. Mason, D. Babikov
DOI: 10.1039/C0CP00448K
Enhanced field emission property of a novel Al2O3nanoparticle-decorated tubular SiC emitter with low turn-on and threshold field
H. Cui, L. Gong, G. Z. Yang, Y. Sun, J. Chen, C. X. Wang
DOI: 10.1039/C0CP01313G
Biomolecular structures: from isolated molecules to the cell crowded medium
DOI: 10.1039/C004156B
Ion–molecule reactions of ammonia clusters with C60 aggregates embedded in helium droplets
Harald Schöbel, Christian Leidlmair, Peter Bartl, Abid Aleem, Michaela Hager, Olof Echt, Tilmann D. Märk, Paul Scheier
DOI: 10.1039/C0CP01268H
Drainage of the air–water–quartz film: experiments and theory
Rogerio Manica
DOI: 10.1039/C0CP00677G
Two-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study
Jun Jiang, Shaul Mukamel
DOI: 10.1039/C0CP02047H
The inactivation of lipid peroxide radical by quercetin. A theoretical insight
Sandro G. Chiodo, Monica Leopoldini, Nino Russo, Marirosa Toscano
DOI: 10.1039/B924521A
Accurate determination of the dielectric parameters of spherical shells in suspension
Niloofar Asgharian, Zoltan A. Schelly
DOI: 10.1039/B922123A
Oligothienoacenes versus oligothiophenes: impact of ring fusion on the optical properties
Juan Aragó, Pedro M. Viruela, Enrique Ortí, Begoña Milián-Medina
DOI: 10.1039/C0CP00410C
Molecular dynamics calculation of activation volumes
Elna Deglint, Heather Martens, Essex Edwards, Nicholas Boon, Paul Dance
DOI: 10.1039/C0CP01570A
You might also like
What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?
1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...
Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?
1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...
What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?
(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...
What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?
The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...
What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?
The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...
What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?
The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...
What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?
When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...
How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?
5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...
Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?
There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...
What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?
(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...
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.

![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://static.chemtradehub.com/structs/274/274-49-7-d749.webp)
![2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure 2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure](https://static.chemtradehub.com/structs/115/1158749-79-1-81ee.webp)

![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)