Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics

In this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6–31+G(d,p) basis set. This level of calculation was used to find t...

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Main Authors:	Jorge Almaral-Sánchez, Daniel Glossman-Mitnik, Norma Flores-Holguín, José Castorena-González, Jesús Baldenebro-López
Format:	Article
Language:	English
Published:	MDPI AG 2012-04-01
Series:	International Journal of Molecular Sciences
Subjects:	molecular structure absorption spectrum polarizability chemical reactivity dipole moment triphenylamine dye sensitizers
Online Access:	http://www.mdpi.com/1422-0067/13/4/4418/

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record_format	Article
spelling	doaj-8992220ed31c4ef3a191a06e59c185802020-11-25T01:31:59ZengMDPI AGInternational Journal of Molecular Sciences1422-00672012-04-011344418443210.3390/ijms13044418Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular PhotovoltaicsJorge Almaral-SánchezDaniel Glossman-MitnikNorma Flores-HolguínJosé Castorena-GonzálezJesús Baldenebro-LópezIn this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6–31+G(d,p) basis set. This level of calculation was used to find the optimized molecular structure and to predict the main molecular vibrations, the absorption and emission spectra, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT. Also, the pKa values were calculated with the semi-empirical PM6 method.http://www.mdpi.com/1422-0067/13/4/4418/molecular structureabsorption spectrumpolarizabilitychemical reactivitydipole momenttriphenylaminedye sensitizers
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Jorge Almaral-Sánchez Daniel Glossman-Mitnik Norma Flores-Holguín José Castorena-González Jesús Baldenebro-López
spellingShingle	Jorge Almaral-Sánchez Daniel Glossman-Mitnik Norma Flores-Holguín José Castorena-González Jesús Baldenebro-López Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics International Journal of Molecular Sciences molecular structure absorption spectrum polarizability chemical reactivity dipole moment triphenylamine dye sensitizers
author_facet	Jorge Almaral-Sánchez Daniel Glossman-Mitnik Norma Flores-Holguín José Castorena-González Jesús Baldenebro-López
author_sort	Jorge Almaral-Sánchez
title	Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics
title_short	Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics
title_full	Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics
title_fullStr	Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics
title_full_unstemmed	Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics
title_sort	density functional theory (dft) study of triphenylamine-based dyes for their use as sensitizers in molecular photovoltaics
publisher	MDPI AG
series	International Journal of Molecular Sciences
issn	1422-0067
publishDate	2012-04-01
description	In this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6–31+G(d,p) basis set. This level of calculation was used to find the optimized molecular structure and to predict the main molecular vibrations, the absorption and emission spectra, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT. Also, the pKa values were calculated with the semi-empirical PM6 method.
topic	molecular structure absorption spectrum polarizability chemical reactivity dipole moment triphenylamine dye sensitizers
url	http://www.mdpi.com/1422-0067/13/4/4418/
work_keys_str_mv	AT jorgealmaralsanchez densityfunctionaltheorydftstudyoftriphenylaminebaseddyesfortheiruseassensitizersinmolecularphotovoltaics AT danielglossmanmitnik densityfunctionaltheorydftstudyoftriphenylaminebaseddyesfortheiruseassensitizersinmolecularphotovoltaics AT normafloresholguin densityfunctionaltheorydftstudyoftriphenylaminebaseddyesfortheiruseassensitizersinmolecularphotovoltaics AT josecastorenagonzalez densityfunctionaltheorydftstudyoftriphenylaminebaseddyesfortheiruseassensitizersinmolecularphotovoltaics AT jesusbaldenebrolopez densityfunctionaltheorydftstudyoftriphenylaminebaseddyesfortheiruseassensitizersinmolecularphotovoltaics
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Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics

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