Literature DB >> 26596742

Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines.

Denis Jacquemin1, Yan Zhao2, Rosendo Valero3, Carlo Adamo4, Ilaria Ciofini4, Donald G Truhlar5.   

Abstract

We assess the accuracy of eight Minnesota density functionals (M05 through M08-SO) and two others (PBE and PBE0) for the prediction of electronic excitation energies of a family of four cyanine dyes. We find that time-dependent density functional theory (TDDFT) with the five most recent of these functionals (from M06-HF through M08-SO) is able to predict excitation energies for cyanine dyes within 0.10-0.36 eV accuracy with respect to the most accurate available Quantum Monte Carlo calculations, providing a comparable accuracy to the latest generation of CASPT2 calculations, which have errors of 0.16-0.34 eV. Therefore previous conclusions that TDDFT cannot treat cyanine dyes reasonably accurately must be revised.

Entities:  

Year:  2012        PMID: 26596742     DOI: 10.1021/ct200721d

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  10 in total

1.  Spectral fine tuning of cyanine dyes: electron donor-acceptor substituted analogues of thiazole orange.

Authors:  Elizabeth E Rastede; Matteus Tanha; David Yaron; Simon C Watkins; Alan S Waggoner; Bruce A Armitage
Journal:  Photochem Photobiol Sci       Date:  2015-07-14       Impact factor: 3.982

2.  Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates.

Authors:  Austin Biaggne; Lawrence Spear; German Barcenas; Maia Ketteridge; Young C Kim; Joseph S Melinger; William B Knowlton; Bernard Yurke; Lan Li
Journal:  Molecules       Date:  2022-05-27       Impact factor: 4.927

3.  Cyclic azacyanines: experimental and computational studies on spectroscopic properties and unique reactivity.

Authors:  Digambara Patra; Teresa A Palazzo; Nagham N Malaeb; Makhluf J Haddadin; Dean J Tantillo; Mark J Kurth
Journal:  J Fluoresc       Date:  2014-06-10       Impact factor: 2.217

4.  Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.

Authors:  Denis Jacquemin; Ivan Duchemin; Xavier Blase
Journal:  J Chem Theory Comput       Date:  2015-07-14       Impact factor: 6.006

5.  Taking up the cyanine challenge with quantum tools.

Authors:  Boris Le Guennic; Denis Jacquemin
Journal:  Acc Chem Res       Date:  2015-02-24       Impact factor: 22.384

6.  Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem".

Authors:  Barry Moore; Robert L Schrader; Karol Kowalski; Jochen Autschbach
Journal:  ChemistryOpen       Date:  2017-05-02       Impact factor: 2.911

7.  Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations.

Authors:  Austin Biaggne; William B Knowlton; Bernard Yurke; Jeunghoon Lee; Lan Li
Journal:  Molecules       Date:  2021-01-20       Impact factor: 4.411

8.  Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes.

Authors:  Alice Cuzzocrea; Saverio Moroni; Anthony Scemama; Claudia Filippi
Journal:  J Chem Theory Comput       Date:  2022-01-26       Impact factor: 6.006

9.  Unspecified verticality of Franck-Condon transitions, absorption and emission spectra of cyanine dyes, and a classically inspired approximation.

Authors:  Joseph D Alia; Joseph A Flack
Journal:  RSC Adv       Date:  2020-11-26       Impact factor: 4.036

10.  Trichocyanines: a Red-Hair-Inspired Modular Platform for Dye-Based One-Time-Pad Molecular Cryptography.

Authors:  Loredana Leone; Alessandro Pezzella; Orlando Crescenzi; Alessandra Napolitano; Vincenzo Barone; Marco d'Ischia
Journal:  ChemistryOpen       Date:  2015-02-05       Impact factor: 2.911

  10 in total

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