Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions
文献信息
S. Sanyal, A. Painelli, S. K. Pati, F. Terenziani, C. Sissa
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.
期刊推荐

Chemical Communications

Organic Process Research & Development

Russian Journal of Coordination Chemistry

Chemistry Education Research and Practice

Russian Chemical Bulletin

Russian Journal of Applied Chemistry

Journal of Peptide Science

Current Opinion in Colloid & Interface Science

Russian Journal of Bioorganic Chemistry

Journal of Saudi Chemical Society
相关文献
Left or right cholesterics? A matter of helix handedness and curliness
Elisa Frezza, Alberta Ferrarini, Hima Bindu Kolli, Achille Giacometti, Giorgio Cinacchi
DOI: 10.1039/C4CP01816H
Protonation induced shifting of electron-accepting centers in intramolecular charge transfer chromophores: a theoretical study
Tao Tang, Hong Chi, Tingting Lin
DOI: 10.1039/C4CP02410A
Synthesis and investigation of the imprinting efficiency of ion imprinted nanoparticles for recognizing copper
Aihua Wu
DOI: 10.1039/C4CP01858C
An efficient method to enhance the stability of sulphide semiconductor photocatalysts: a case study of N-doped ZnS
Yansong Zhou, Gang Chen, Yaoguang Yu, Yujie Feng, Yi Zheng, Fang He, Zhonghui Han
DOI: 10.1039/C4CP03736G
Impedance analysis of secondary phases in a Co-implanted ZnO single crystal
L. L. Zou, M. Nadeem, S. C. Su, Z. L. Wang, W. Anwand, A. Wagner, J. H. Hao, C. W. Leung, R. Lortz, F. C. C. Ling
DOI: 10.1039/C4CP00951G
Small-angle neutron scattering study of micropore collapse in amorphous solid water
Christian Mitterdorfer, Marion Bauer, Tristan G. A. Youngs, Daniel T. Bowron, Catherine R. Hill, Helen J. Fraser, John L. Finney, Thomas Loerting
DOI: 10.1039/C4CP00593G
Evidence of benzenoid domains in nanographenes
Matteo Baldoni, Francesco Mercuri
DOI: 10.1039/C4CP04848B
Quaternary ammonium and phosphonium based ionic liquids: a comparison of common anions
Rebecca K. Blundell, Peter Licence
DOI: 10.1039/C4CP01901F
Unraveling the impact of hydroxylation on interactions of bile acid cationic lipids with model membranes by in-depth calorimetry studies
Manish Singh, Avinash Bajaj
DOI: 10.1039/C4CP02283A
您可能还喜欢
什么是3-表南美楝属二醇(CAS号:19942-04-2)?
3-表南美楝属二醇是一种具有特定立体化学结构的化合物,其分子式为C31H52O2,属于甾醇类化合物。它具有光学活性,是一种复杂的有机分子,主要存在于一些植物中。
3-羧基-5-碘苯甲酸甲酯(CAS号:50765-22-5)应用于哪些行业?
3-羧基-5-碘苯甲酸甲酯主要应用于医药行业,作为合成某些药物中间体的重要原料。此外,它还可能用于聚合物的改性、传感器的制备以及半导体材料的制备等领域。
什么是3-Bromoindolin-2-one(CAS号:22942-87-6)?
3-Bromoindolin-2-one是一种含有溴代基团的吲哚酮衍生物,分子式为C9H7BrNO。它是一种无色固体,具有一定的挥发性,熔点为158-159°C...
如何处理含有L-Lysyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide(CAS号:2990-43-4)的废料?
对于含有该化合物的废液,应先进行中和处理,然后根据其毒性和活性选择合适的处置方法。可以考虑焚烧处理或由专业的化学品废物处理公司进行无害化处理。处理过程中需注意环...
ANGIOTENSIN 1/2 + A (2 - 8)(CAS号:51833-76-2)的物理化学性质是什么?
ANGIOTENSIN 1/2 + A (2 - 8)是一种蛋白质类化合物,具有典型的蛋白质性质。它的分子量约为5900 Da。该化合物在水中具有一定的溶解性,...
如何储存2-甲基硫代嘧啶-5-硼酸频那酯(CAS号:940284-18-4)?
应将该化合物存放在阴凉干燥、通风良好的地方,避免阳光直射。建议将化合物密封保存在避光的、干燥的容器中,远离火源和高温环境。
什么是苏丹红IV氘代物 标准品(CAS号:1014689-18-9)?
苏丹红IV氘代物 标准品是一种含有氘代标记的苏丹红IV化合物,是一种用于化合物分析、结构确证以及代谢研究的标准物质。
(+)-2-Amino-6-propionamido-d3-tetrahydrobenzothiazole(CAS号:1217680-69-7)适用哪些法规指南?
该化合物需要遵循《全球化学品统一分类和标签制度》(GHS)中的分类和标签要求,具体分类需依据其毒性和物理化学性质。此外,还需要符合《欧盟化学品注册、评估、授权和...
如何储存2-氨基-2-(2-吡啶)乙酸乙酯(CAS号:55243-15-7)?
2-氨基-2-(2-吡啶)乙酸乙酯应储存于阴凉、干燥、通风良好的环境中,避免高温和光照。应使用密封容器储存,并远离易燃物、氧化剂和其他危险化学品。
3-羟基-4-甲氧基吡啶-2-羧酸(CAS号:210300-09-7)的主要用途是什么?
3-羟基-4-甲氧基吡啶-2-羧酸主要用于合成其他有机化合物,如药物合成、农药合成和染料合成等。此外,它还可用作中间体和试剂,在化学研究领域也有一定的应用。
来源期刊
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.
![19-[Chloro(dideuterio)methyl]-19-deuterio-20,20-dideuteriooxyoctatriacontane-18,21-dione structure 19-[Chloro(dideuterio)methyl]-19-deuterio-20,20-dideuteriooxyoctatriacontane-18,21-dione structure](https://cnstatic.chemtradehub.com/structs/124/1246818-85-8-6244.webp)
![{3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure {3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure](https://cnstatic.chemtradehub.com/structs/170/170365-25-0-e4d7.webp)
![(1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure (1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure](https://cnstatic.chemtradehub.com/structs/672/672314-45-3-47ef.webp)
![Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure](https://cnstatic.chemtradehub.com/structs/313/313490-90-3-dd15.webp)
![3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure 3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure](https://cnstatic.chemtradehub.com/structs/135/1352810-38-8-3f10.webp)