Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions

Literature Information

Publication Date 2016-09-14
DOI 10.1039/C6CP05153G
Impact Factor 3.676
Authors

S. Sanyal, A. Painelli, S. K. Pati, F. Terenziani, C. Sissa


View Original

Abstract

We present a theoretical investigation of small aggregates of quadrupolar (A–π–D–π–A or D–π–A–π–D) charge-transfer dyes, with attention focused on the role of intermolecular interactions in determining their optical properties. We tackle the theoretical issue by adopting essential-state models (ESMs), which describe an isolated molecule in terms of a minimal number of electronic states, corresponding to the resonance structures. ESMs quite naturally describe intermolecular interactions relaxing the dipolar approximation and accounting for molecular polarizabilities. The approach is applied to curcuminoid and squaraine dyes, two families of chromophores with weak and strong quadrupolar character, respectively. The method is validated against experiment and for curcuminoids also against time-dependent density functional theory. ESMs rationalize the strong ultra-excitonic effects recurrently observed in the experimental optical spectra of aggregates of highly polarizable quadrupolar dyes, offering a valuable tool to exploit the supramolecular design of material properties.

Related Literature

Imidazolium-based ionic liquids with different fatty acid anions: phase behavior, electronic structure and ionic conductivity investigation

Mrinmoy Biswas, Madhab Dule, Pabitra N. Samanta, Sharmistha Ghosh, Tarun K. Mandal

2014-06-20 Paper

DOI: 10.1039/C4CP01324G

Magnetic and thermodynamic properties of face-centered cubic Fe–Ni alloys

M. Yu. Lavrentiev, J. S. Wróbel, D. Nguyen-Manh, S. L. Dudarev

2014-06-20 Paper

DOI: 10.1039/C4CP01366B

Demixing and crystallization of DODAB in DPPC–DODAB binary mixtures

Rui-Guang Wu, Hai-Yuan Sun, Yan-Zhen Zheng, Zhi-Wu Yu

2014-06-09 Paper

DOI: 10.1039/C4CP01707B

Modelling analysis of the structure and porosity of covalent triazine-based frameworks

Christian Reece, David J. Willock, Abbie Trewin

2014-11-14 Communication

DOI: 10.1039/C4CP04046E

Physicochemical characterization of nanoparticles and their behavior in the biological environment

K. A. Eslahian, D. Docter, T. Lang, R. Zellner, K. Nienhaus, R. H. Stauber, M. Maskos

2014-05-30 Perspective

DOI: 10.1039/C4CP00058G

Charge transfer to solvent dynamics in iodide aqueous solution studied at ionization threshold

Alexander Kothe, Martin Wilke, Alexandre Moguilevski, Nicholas Engel, Bernd Winter, Igor Yu. Kiyan

2014-11-27 Paper

DOI: 10.1039/C4CP02482F

Structural band-gap tuning in g-C3N4

Sebastian Zuluaga, Li-Hong Liu, Natis Shafiq, Sara M. Rupich, Jean-François Veyan, Yves J. Chabal, Timo Thonhauser

2014-11-13 Paper

DOI: 10.1039/C4CP05164E

Back cover

Cover

DOI: 10.1039/C4CP90097A

Mono- and co-doped NaTaO3 for visible light photocatalysis

Pushkar Kanhere, Prathamesh Shenai, Sudip Chakraborty, Jianwei Zheng

2014-06-09 Paper

DOI: 10.1039/C4CP01000K

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.