Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution

Literature Information

Publication Date 2022-11-21
DOI 10.1039/D2CP03807B
Impact Factor 3.676
Authors

Ling-Ya Peng, Zi-Wen Li, Qiu Fang, Bin-Bin Xie, Shu-Hua Xia, Ganglong Cui


View Original

Abstract

Photocyclization and photoisomerization of fulgides have been extensively studied experimentally and computationally due to their significant potential applications for example as photoswitches in memory devices. However, the reported excited-state decay mechanisms of fulgides do not include the effects of solvation explicitly to date. Herein, calculations using the high-level MS-CASPT2//CASSCF method were conducted to explore the photoinduced excited-state decay processes of the Eα conformer of a fulgide derivative in toluene with solvent effects treated by implicit PCM and explicit QM/MM models, respectively. Several minima and conical intersections were optimized successfully in and between the S0 and S1 states; then, two nonadiabatic excited-state decay channels that could efficiently drive the system to the ground state were proposed based on the excited-state ring-closure and isomerization paths. In addition, we also found that in the ring-closure path, the potential energy surface is essentially barrierless before approaching the conical intersection, while it needs to overcome a small energy barrier along the E → Z photoisomerization path for the nonadiabatic S1 → S0 internal conversion process. The present computational results could provide useful mechanistic insights into the photoinduced cyclization and isomerization reactions of fulgide and its derivatives.

Related Literature

The formation of colloidal coppernanoparticles stabilized by zinc stearate: one-pot single-step synthesis and characterization of the core–shell particles

André Rittermeier, Shaojun Miao, Xiaoning Zhang, Maurits W. E. van den Berg, Shankhamala Kundu, Yuemin Wang, Sabine Schimpf, Elke Löffler, Roland A. Fischer, Martin Muhler

2009-07-13 Paper

DOI: 10.1039/B908034A

Back cover

Front/Back Matter

DOI: 10.1039/B913091H

Front cover

Cover

DOI: 10.1039/B913088H

On the photoluminescence behavior of samarium-doped strontium titanatenanostructures under UV light. A structural and electronic understanding

Valéria Moraes Longo, Maria das Graça Sampaio Costa, Alexandre Zirpole Simões, Ieda Lúcia Viana Rosa, Carlos Oliveira Paiva Santos, Juan Andrés, Elson Longo, José Arana Varela

2010-06-03 Paper

DOI: 10.1039/B923281H

Contents

Front/Back Matter

DOI: 10.1039/B912477M

Host–guest chemistry of the (N,N′-diarylacetamidine)rhodium(iii) complex in zeolite Y‡

António M. Fonseca, Sara Gonçalves, Pier Parpot, Isabel C. Neves

2009-05-15 Paper

DOI: 10.1039/B901762N

The reactivity of CO2 with K atoms adsorbed on MgO powders

Gloria Preda, Gianfranco Pacchioni, Mario Chiesa, Elio Giamello

2009-06-22 Paper

DOI: 10.1039/B906192D

Methanol oxidation enhanced by the presence of O2 at novel Pt–C co-sputtered electrode

Minoru Umeda, Kazuhiro Nagai, Masahiko Shibamine, Mitsuhiro Inoue

2010-05-15 Paper

DOI: 10.1039/B926115J

Operando study of iridium acetylacetonatedecomposition on amorphous silica–alumina for bifunctional catalyst preparation

Salim Nassreddine, Gérard Bergeret, Bernadette Jouguet, Christophe Geantet, Laurent Piccolo

2010-05-25 Paper

DOI: 10.1039/B925062J

Vacancy-mediated diffusion of carbon in cobalt and its influence on COactivation

Qiuju Zhang, Liang Chen, Ping Cui, Xiaoqing Pan

2010-05-24 Paper

DOI: 10.1039/B925764K

You might also like

Compound Q&A

What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?

When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...

1498311-57-12-Methyl-2-propanyl ...
Compound Q&A

What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?

5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...

1000572-93-95-Bromo-1,2-dichloro...
Compound Q&A

How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?

(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...

354153-64-3(2R)-2-Amino-2-(4-br...
Compound Q&A

What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?

Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...

362707-24-2Methyl 4-(aminomethy...
Compound Q&A

What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?

1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...

1174834-52-61,4-dimethyl-1H-pyra...
Compound Q&A

Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?

Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...

239-69-0Dinaphtho[1,2-b:2',1...
Compound Q&A

What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?

The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...

612-37-37-Methyl-7,9-dihydro...
Compound Q&A

What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?

2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...

205676-17-12-(4-Chlorophenyl)ma...
Compound Q&A

How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?

2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...

3351-32-42-Methylchrysene
Compound Q&A

Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?

N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...

89533-23-3N-(6-aminopyrimidin-...

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.