Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach
Literature Information
Susanna Monti, Alfonso Pedone, Giacomo Prampolini
Classical all-atom molecular dynamics (MD) simulations and quantum mechanical (QM) time-dependent density functional theory (TD-DFT) calculations are employed to study the conformational and photophysical properties of the first emitter excited state of tetramethyl-rhodamine iso-thiocyanate fluorophore in aqueous solution. For this purpose, a specific and accurate force field has been parameterised from QM data to model the fluorophore’s first bright excited state. During the MD simulations, the consequences of the π → π* electronic transition on the structure and microsolvation sphere of the dye has been analysed in some detail and compared to the ground state behaviour. Thereafter, fluorescence has been calculated at the TD-DFT level on configurations sampled from the simulated MD trajectories, allowing us to include time dependent solvent effects in the computed emission spectrum. The latter, when compared with the absorption spectrum, reproduces well the experimental Stokes shift, further validating the proposed multilevel computational procedure.
Recommended Journals
Related Literature
Correction: Increased hydrophobic block length of PTDMs promotes protein internalization
Coralie M. Backlund, Federica Sgolastra, Ronja Otter, Toshihide Takeuchi, Shiroh Futaki
DOI: 10.1039/C7PY90169K
Synthesis of indocyanine green functionalized comblike poly(aspartic acid) derivatives for enhanced cancer cell ablation by targeting the endoplasmic reticulum
Jiaxun Wan, Luyan Sun, Pan Wu, Fang Wang, Jia Guo, Jianjun Cheng, Changchun Wang
DOI: 10.1039/C7PY01994G
Side-chain engineering in naphthalenediimide-based n-type polymers for high-performance all-polymer photodetectors
Wenqiang Qiao, Canglong Wang, Dongge Ma, Yuning Li
DOI: 10.1039/C7PY01980G
Nano-porous structures via self-assembly of amphiphilic triblock copolymers: influence of solvent and molecular weight
S. Nehache, M. Semsarilar, A. Deratani, M. In, P. Dieudonné-George, J. Lai Kee Him, P. Bron, D. Quémener
DOI: 10.1039/C7PY01853C
Highly functional ellipsoidal block copolymer nanoparticles: a generalized approach to nanostructured chemical ordering in phase separated colloidal particles
B. V. K. J. Schmidt, C. X. Wang, S. Kraemer, L. A. Connal, D. Klinger
DOI: 10.1039/C7PY01817G
Tunable amphiphilic graft copolymers bearing fatty chains and polyoxazoline: synthesis and self-assembly behavior in solution
David Rayeroux, Vincent Lapinte, Jean-Jacques Robin, Cécile Bouilhac
DOI: 10.1039/C7PY00632B
A novel radical polymerization system initiated by a redox reaction with NHPI and xanthone
DOI: 10.1039/C7PY01329A
Highly efficient polymer solar cells with a thienopyrroledione and benzodithiophene containing planar random copolymer
Taehyo Kim, Ji Young Lee, Jungwoo Heo, Bogyu Lim
DOI: 10.1039/C8PY00037A
Charge-reversible and pH-responsive biodegradable micelles and vesicles from linear-dendritic supramolecular amphiphiles for anticancer drug delivery
Hong Shen, Zuquan Weng
DOI: 10.1039/C7PY01556A
You might also like
What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?
When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...
Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?
4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...
How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?
Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...
What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?
5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...
How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?
Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?
Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...
What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?
6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...
Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?
(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...
What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?
7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....
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.











![1-[4-(4-Methyl-1H-imidazol-1-yl)phenyl]ethanone structure 1-[4-(4-Methyl-1H-imidazol-1-yl)phenyl]ethanone structure](https://static.chemtradehub.com/structs/142/142161-53-3-7f55.webp)
![5,10-Dihydroindeno[2,1-a]indene structure 5,10-Dihydroindeno[2,1-a]indene structure](https://static.chemtradehub.com/structs/654/6543-29-9-71ca.webp)

![8-Bromo-6-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine structure 8-Bromo-6-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine structure](https://static.chemtradehub.com/structs/125/1257705-51-3-9f4a.webp)