Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations

Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations

Porphyrin macrocycles play an important role in designing of fluorophores with superior light harvesting properties similar to that of antennas in biological systems. In this paper, new Zn(II) porphyrin dyes were investigated to improve the performance of the YD2-o-C8 using density functional theory...

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Main Authors: Yasin, Amina, Rajan, Jose, M. M., Yusoff
Format: Article
Language:English
English
Published: World Scientific Company 2015
Subjects:
QD Chemistry
Online Access:http://umpir.ump.edu.my/id/eprint/12896/
http://umpir.ump.edu.my/id/eprint/12896/
http://umpir.ump.edu.my/id/eprint/12896/
http://umpir.ump.edu.my/id/eprint/12896/1/J%20Porphyrins.pdf
http://umpir.ump.edu.my/id/eprint/12896/7/Predicting%20Larger%20Absorption%20Cross-section%20in%20Porphyrin%20Dyes%20using%20DFT%20Calculations.pdf
id ump-12896
recordtype eprints
spelling ump-128962019-08-28T03:10:04Z http://umpir.ump.edu.my/id/eprint/12896/ Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations Yasin, Amina Rajan, Jose M. M., Yusoff QD Chemistry Porphyrin macrocycles play an important role in designing of fluorophores with superior light harvesting properties similar to that of antennas in biological systems. In this paper, new Zn(II) porphyrin dyes were investigated to improve the performance of the YD2-o-C8 using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Effects of various substituted and anchoring groups on basic porphine and Zn(II)porphyrin derivatives were systematically studied at the B3LYP/LanL2DZ level. The absorption spectra of Zn(II)porphyrin derivatives bearing one, two and four anchoring groups in the meso-positions were also studied. The calculations showed that a molecule [5, 10, 15, 20-(4-carboxyphenylethynyl)porphyrinato]Zn(II) have large absorption crosssection than available in the existing porphyrin dyes. The results of these calculations would open up enormous possibilities to develop porphyrin dyes characterized by high absorption cross-section for various light harvesting applications. World Scientific Company 2015-12-21 Article PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/12896/1/J%20Porphyrins.pdf application/pdf en http://umpir.ump.edu.my/id/eprint/12896/7/Predicting%20Larger%20Absorption%20Cross-section%20in%20Porphyrin%20Dyes%20using%20DFT%20Calculations.pdf Yasin, Amina and Rajan, Jose and M. M., Yusoff (2015) Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations. Journal of Porphyrin and Phthalocyanines, 19 (12). pp. 1270-1278. ISSN 1088-4246 (Print); 1099-1409 (Online) http://dx.doi.org/10.1142/S1088424615501138 DOI: 10.1142/S1088424615501138
repository_type Digital Repository
institution_category Local University
institution Universiti Malaysia Pahang
building UMP Institutional Repository
collection Online Access
language English
English
topic QD Chemistry
spellingShingle QD Chemistry
Yasin, Amina
Rajan, Jose
M. M., Yusoff
Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
description Porphyrin macrocycles play an important role in designing of fluorophores with superior light harvesting properties similar to that of antennas in biological systems. In this paper, new Zn(II) porphyrin dyes were investigated to improve the performance of the YD2-o-C8 using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Effects of various substituted and anchoring groups on basic porphine and Zn(II)porphyrin derivatives were systematically studied at the B3LYP/LanL2DZ level. The absorption spectra of Zn(II)porphyrin derivatives bearing one, two and four anchoring groups in the meso-positions were also studied. The calculations showed that a molecule [5, 10, 15, 20-(4-carboxyphenylethynyl)porphyrinato]Zn(II) have large absorption crosssection than available in the existing porphyrin dyes. The results of these calculations would open up enormous possibilities to develop porphyrin dyes characterized by high absorption cross-section for various light harvesting applications.
format Article
author Yasin, Amina
Rajan, Jose
M. M., Yusoff
author_facet Yasin, Amina
Rajan, Jose
M. M., Yusoff
author_sort Yasin, Amina
title Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
title_short Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
title_full Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
title_fullStr Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
title_full_unstemmed Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
title_sort predicting larger absorption cross-section in porphyrin dyes using dft calculations
publisher World Scientific Company
publishDate 2015
url http://umpir.ump.edu.my/id/eprint/12896/
http://umpir.ump.edu.my/id/eprint/12896/
http://umpir.ump.edu.my/id/eprint/12896/
http://umpir.ump.edu.my/id/eprint/12896/1/J%20Porphyrins.pdf
http://umpir.ump.edu.my/id/eprint/12896/7/Predicting%20Larger%20Absorption%20Cross-section%20in%20Porphyrin%20Dyes%20using%20DFT%20Calculations.pdf
first_indexed 2023-09-18T22:14:55Z
last_indexed 2023-09-18T22:14:55Z
_version_ 1777415272603320320

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