Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn–Sham and coupled-cluster methods
Literature Information
Arun K. Pal, Thomas J. Duignan, Jochen Autschbach
Linear polarizabilities (α) and second hyperpolarizabilities (γ) of unsubstituted azobenzenes and ‘push–pull’ azobenzene derivatives are investigated using Kohn–Sham theory (KST) and coupled-cluster (CC) approaches. Various standard exchange–correlation functionals as well as a non-empirically ‘tuned’ long-range corrected (LC) functional with range-separated exchange are used in the KST calculations. When compared to correlated ab initio calculations and measurements, the tuned functional gives accurate low-energy excitation energies, especially for charge transfer (CT) transitions, and performs well for α. Basis set and solvent effects are also studied. In contrast to expectations, but in agreement with a prior study of π-conjugated systems that do not have low-energy CT excitations, the improvements of the CT excitation energies for the push–pull π-chromophores due to tuning do not go along with clear improvements of γ toward the CC reference data, likely due to the importance of the dynamic electron correlation for this property.
Related Literature
Understanding the low voltage losses in high-performance non-fullerene acceptor-based organic solar cells
Jakob Hofinger, Felix Mayr, Katarina Gugujonovic, Dominik Wielend, Markus C. Scharber
DOI: 10.1039/D1MA00293G
Computational determination of coordination structure impact on adsorption and acidity of pristine and sulfated MOF-808
Bo Yang, Joshua I. Wheeler, Brett Sorensen, Robert Steagall, Taylor Nielson, Jianhua Yao, Jose Mendez-Arroyo, Daniel H. Ess
DOI: 10.1039/D1MA00330E
Green chemistry synthesis of nanostructured poly(2,5-dimethoxyaniline)
Sujit Jain, Sumedh P. Surwade, Srikanth Rao Agnihotra, Vineet Dua, Pamela A. Eliason, Gregory J. Morose, Sanjeev K. Manohar
DOI: 10.1039/B923400D
Switching and tuning organic solid-state luminescence via a supramolecular approach
Savarimuthu Philip Anthony, Sunil Varughese, Sylvia M. Draper
DOI: 10.1039/B914027A
Design of ternary Pt–CoZn alloy catalysts coated with N-doped carbon towards acidic oxygen reduction
Xieweiyi Ye, Yakun Xue, Kaijia Li, Wen Tang, Xiao Han, Xibo Zhang, Zhijia Song, Zhiping Zheng, Qin Kuang
DOI: 10.1039/D1MA00475A
Clay based materials for storage and therapeutic release of nitric oxide
Ana C. Fernandes, Moisés L. Pinto, Fernando Antunes, João Pires
DOI: 10.1039/C3TB20535E
Robust, flexible, freestanding and high surface area activated carbon and multi-walled carbon nanotubes composite material with outstanding electrode properties for aqueous-based supercapacitors
Bruno Freitas, Willian G. Nunes, Davi Marcelo Soares, Fernando C. Rufino, Cássio Murilo Moreira, Leonardo Morais Da Silva, Hudson Zanin
DOI: 10.1039/D0MA00783H
Synthesis of transition metal isocyanide compounds from carbonyl complexes via reaction with Li[Me3SiNR]‡
Wesley Sattler, Gerard Parkin
DOI: 10.1039/B917156H
You might also like
What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?
When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...
What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?
4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...
How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?
5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...
What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?
The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...
Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?
[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...
What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?
3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...
What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?
N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...
What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?
This compound is primarily used in the pharmaceutical industry for the synthesis...
How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?
2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...
What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?
Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...
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.













![6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure](https://static.chemtradehub.com/structs/136/1369160-12-2-6524.webp)
![6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure 6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure](https://static.chemtradehub.com/structs/103/1033202-59-3-2a8f.webp)