Substituent effects on the relaxation dynamics of furan, furfural and β-furfural: a combined theoretical and experimental approach

Literature Information

Publication Date 2016-12-16
DOI 10.1039/C6CP06240G
Impact Factor 3.676
Authors

Sven Oesterling, Oliver Schalk, Ting Geng, Richard D. Thomas, Tony Hansson, Regina de Vivie-Riedle


View Original

Abstract

For the series furan, furfural and β-furfural we investigated the effect of substituents and their positioning on the photoinduced relaxation dynamics in a combined theoretical and experimental approach. Using time resolved photoelectron spectroscopy with a high intensity probe pulse, we can, for the first time, follow the whole deactivation process of furan through a two photon probe signal. Using the extended 2-electron 2-orbital model [Nenov et al., J. Chem. Phys., 2011, 135, 034304] we explain the formation of one central conical intersection and predict the influence of the aldehyde group of the derivatives on its geometry. This, as well as the relaxation mechanisms from photoexcitation to the final outcome was investigated using a variety of theoretical methods. Complete active space self consistent field was used for on-the-fly calculations while complete active space perturbation theory and coupled cluster theory were used to accurately describe critical configurations. Experiment and theory show the relaxation dynamics of furfural and β-furfural to be slowed down, and together they disclose an additional deactivation pathway, which is attributed to the nO lonepair state introduced with the aldehyde group.

Related Literature

Plasmonic gold–poly(N-isopropylacrylamide) core–shell colloids with homogeneous density profiles: a small angle scattering study

Martin Dulle, Sarah Jaber, Sabine Rosenfeldt, Aurel Radulescu, Stephan Förster, Paul Mulvaney, Matthias Karg

2014-11-19 Paper

DOI: 10.1039/C4CP04816D

Confined platinum nanoparticle in carbon nanotube: structure and oxidation

Guang-Feng Wei, Cheng Shang, Zhi-Pan Liu

2014-11-19 Paper

DOI: 10.1039/C4CP04145C

Fluorescent carbon nanomaterials: “quantum dots” or nanoclusters?

Mariia O. Dekaliuk, Oleg Viagin, Yuriy V. Malyukin, Alexander P. Demchenko

2014-06-26 Paper

DOI: 10.1039/C4CP00138A

Photoelectron circular dichroism and spectroscopy of trifluoromethyl- and methyl-oxirane: a comparative study

Gustavo A. Garcia, Héloïse Dossmann, Laurent Nahon, Steven Daly, Ivan Powis

2014-06-27 Paper

DOI: 10.1039/C4CP01941E

Experimental and theoretical study of enol–keto prototropic tautomerism and photophysics of azomethine–BODIPY dyads

Zhong-Hua Pan, Jing-Wei Zhou, Geng-Geng Luo

2014-06-18 Paper

DOI: 10.1039/C4CP02151G

Highly monodisperse multiple twinned AuCu–Pt trimetallic nanoparticles with high index surfaces

Subarna Khanal, Nabraj Bhattarai, David McMaster, Daniel Bahena, J. Jesus Velazquez-Salazar, Miguel Jose-Yacaman

2014-06-24 Paper

DOI: 10.1039/C4CP02208D

Thermotropic cubic and tetragonal phases made of rod-like molecules

M. Vogrin, M. M. Wojcik, J. Mieczkowski, K. Madrak, D. Pociecha, E. Gorecka

2014-06-06 Paper

DOI: 10.1039/C4CP01641F

From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical study

Igor A. Baburin, Vladimir A. Saleev, Alexandra V. Shipilova

2014-11-12 Paper

DOI: 10.1039/C4CP04569F

You might also like

Compound Q&A

Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?

2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...

7765-11-92-(2-chloroacetamido...
Compound Q&A

Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?

2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...

62176-31-22-(Benzyloxy)-5-brom...
Compound Q&A

What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?

(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...

1159825-48-5(4-Methyl-1,2,5-oxad...
Compound Q&A

What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?

2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...

917985-54-72-(5-Hexylthiophen-2...
Compound Q&A

Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?

While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...

102771-26-64-(8-Methyl-9H-1,3-d...
Compound Q&A

What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?

The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...

851376-80-2tert-butyl 3-hydroxy...
Compound Q&A

How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?

Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...

6844-58-23,5-Diamino-1H-pyraz...
Compound Q&A

How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?

(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...

351019-18-6(6-Fluoro-3-pyridiny...
Compound Q&A

What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?

Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...

10065-79-9Dibenzyl carbonimido...
Compound Q&A

What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?

The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...

74228-83-4(beta,beta,2,3,4,5,6...

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.