TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes-Reference-Cited by-同舟云学术

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

Published:2011-05-23 Issue:6 Volume:7 Page:1882-1892
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jacquemin Denis¹,Brémond Eric²,Planchat Aurélien¹,Ciofini Ilaria²,Adamo Carlo²

Affiliation:

1. Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France

2. Ecole Nationale Supérieure de Chimie de Paris, Laboratoire LECIME, UMR CNRS-ENSCP no. 7575, 11, rue Pierre et Marie Curie, F-75321 Paris Cedex 05, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200259k

Reference89 articles.

1. Correlations among molecular structures, solubilities in fluorinated media, thermal properties and absorption spectra of anthraquinone dichroic dyes with phenylthio and/or anilino groups

2. Electrochemical synthesis and characterization of poly(aniline-co-1-amino-9,10-anthraquinone), a nanosized conducting copolymer

3. Anthraquinone-based bird repellent for sunflower crops

4. Synthesis and antibacterial activity study of a novel class of cationic anthraquinone analogs

5. Zur quantitativen Beschreibung des Einflusses von Substituenten auf das Absorptionsspektrum ebener Molekeln. Anwendung auf Anthrachinon

Cited by 120 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study;Journal of Photochemistry and Photobiology A: Chemistry;2025-01

2. Molecular Design and Optoelectronic Investigations of Phenothiazine D-A-π-A DyeSensitizers Using DFT/TD-DFT Method for Potential Solar Cell Application;PHYS CHEM RES;2024

3. Rapid and complete prediction of alizarin in solution by combining experimental data with computational methods;Dyes and Pigments;2024-09

4. Comment on “Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided”;The Journal of Physical Chemistry A;2024-08-27

5. Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies;Molecular Physics;2024-07-15