The DOI matches its Crossref record; 33 of the 33 references it cites were found in a registry or an index.
Accurate Simulation of Optical Properties in Dyes
Abstract
Since Antiquity, humans have produced and commercialized dyes. To this day, extraction of natural dyes often requires lengthy and costly procedures. In the 19th century, global markets and new industrial products drove a significant effort to synthesize artificial dyes, characterized by low production costs, huge quantities, and new optical properties (colors). Dyes that encompass classes of molecules absorbing in the UV-visible part of the electromagnetic spectrum now have a wider range of applications, including coloring (textiles, food, paintings), energy production (photovoltaic cells, OLEDs), or pharmaceuticals (diagnostics, drugs). Parallel to the growth in dye applications, researchers have increased their efforts to design and synthesize new dyes to customize absorption and emission properties. In particular, dyes containing one or more metallic centers allow for the construction of fairly sophisticated systems capable of selectively reacting to light of a given wavelength and behaving as molecular devices (photochemical molecular devices, PMDs).Theoretical tools able to predict and interpret the excited-state properties of organic and inorganic dyes allow for an efficient screening of photochemical centers. In this Account, we report recent developments defining a quantitative ab initio protocol (based on time-dependent density functional theory) for modeling dye spectral properties. In particular, we discuss the importance of several parameters, such as the methods used for electronic structure calculations, solvent effects, and statistical treatments. In addition, we illustrate the performance of such simulation tools through case studies. We also comment on current weak points of these methods and ways to improve them.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
Self-citationQuantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
Yanai, T., Tew, D. P., & Handy, N. C. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.06.011 · Cited by 14,976
Organic electroluminescent diodes
Tang, C. W., & VanSlyke, S. A. (1987) · Applied Physics Letters · doi:10.1063/1.98799 · Cited by 14,363
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
Ernzerhof, M., & Scuseria, G. E. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478401 · Cited by 5,497
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Ru(II) polypyridine complexes: photophysics, photochemistry, eletrochemistry, and chemiluminescence
Juris, A., Balzani, V., Barigelletti, F., Campagna, S., Belser, P., & von Zelewsky, A. (1988) · Coordination Chemistry Reviews · doi:10.1016/0010-8545(88)80032-8 · Cited by 4,862
Lehn, J. (1990) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199013041 · Cited by 3,027
A long-range correction scheme for generalized-gradient-approximation exchange functionals
Iikura, H., Tsuneda, T., Yanai, T., & Hirao, K. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1383587 · Cited by 2,372
Luminescent and Redox-Active Polynuclear Transition Metal Complexes
Balzani, V., Juris, A., Venturi, M., Campagna, S., & Serroni, S. (1996) · Chemical Reviews · doi:10.1021/cr941154y · Cited by 2,261
Time-dependent density functional theory for molecules in liquid solutions
Cossi, M., & Barone, V. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1394921 · Cited by 2,081
Assessment of a long-range corrected hybrid functional
Vydrov, O. A., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2409292 · Cited by 1,783
Dreuw, A., Weisman, J. L., & Head-Gordon, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1590951 · Cited by 1,569
Scalmani, G., Frisch, M. J., Mennucci, B., Tomasi, J., Cammi, R., & Barone, V. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2173258 · Cited by 1,414
Excitation energies in density functional theory: An evaluation and a diagnostic test
Peach, M. J. G., Benfield, P., Helgaker, T., & Tozer, D. J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2831900 · Cited by 1,401
Jacquemin, D., Perpète, E. A., Scuseria, G. E., Ciofini, I., & Adamo, C. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700187z · Cited by 879
Self-citationAccurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
Adamo, C., Scuseria, G. E., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479571 · Cited by 758
Self-citationGeometric derivatives of excitation energies using SCF and DFT
Van Caillie, C., & Amos, R. D. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00646-6 · Cited by 403
Jaramillo, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1528936 · Cited by 373
Density functional calculations of the vibronic structure of electronic absorption spectra
Dierksen, M., & Grimme, S. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1642595 · Cited by 318
Jacquemin, D., Perpète, E. A., Scalmani, G., Frisch, M. J., Kobayashi, R., & Adamo, C. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2715573 · Cited by 301
Self-citationThioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT
Jacquemin, D., Preat, J., Wathelet, V., Fontaine, M., & Perpète, E. A. (2006) · Journal of the American Chemical Society · doi:10.1021/ja056676h · Cited by 260
Self-citationCiofini, I., & Adamo, C. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0722152 · Cited by 134
Self-citationJacquemin, D., Perpète, É. A., Scalmani, G., Frisch, M. J., Assfeld, X., Ciofini, I., & Adamo, C. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2361290 · Cited by 132
Self-citationAssessment of long-range corrected functionals performance for n→π* transitions in organic dyes
Jacquemin, D., Perpète, É. A., Vydrov, O. A., et al. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2770700 · Cited by 126
Self-citationSubstitution and chemical environment effects on the absorption spectrum of indigo
Jacquemin, D., Preat, J., Wathelet, V., & Perpète, É. A. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2166018 · Cited by 121
Self-citationTheoretical investigation of substituted anthraquinone dyes
Jacquemin, D., Preat, J., Charlot, M., Wathelet, V., André, J. M., & Perpète, É. A. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1764497 · Cited by 119
Self-citationToward a Theoretical Quantitative Estimation of the λmax of Anthraquinones-Based Dyes
Perpète, É. A., Wathelet, V., Preat, J., Lambert, C., & Jacquemin, D. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct050287w · Cited by 103
Self-citationAn ab Initio Study of the Absorption Spectra of Indirubin, Isoindigo, and Related Derivatives
Perpète, É. A., Preat, J., André, J. M., & Jacquemin, D. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp060069e · Cited by 77
Self-citationJacquemin, D., Bouhy, M., & Perpète, É. A. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2202735 · Cited by 50
Self-citationComparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones
Jacquemin, D., Assfeld, X., Preat, J., & Perpète, É. A. (2007) · Molecular Physics · doi:10.1080/00268970601140974 · Cited by 48
Self-citation
Cited by
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Self-citationDye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
Self-citation
Metadata
- Authors
- Jacquemin, D., Perpète, E. A., Ciofini, I., & Adamo, C.
- Venue
- Accounts of Chemical Research
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-12-29
- Volume
- 42
- Issue
- 2
- Pages
- 326-334
- ISSN
- 0001-4842 (ISSN-L)
- 1520-4898
- OpenAlex
- W2048058075
- Cited by
- 489
- References
- 33
- FWCI
- 28.02
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
