Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes

Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes

X-ray crystallography and DFT calculations were used to characterize the molecular nature and excited state properties of isomeric photostable azo dyes for textile fibers undergoing extensive sunlight exposure. Structural data in CIF files arising from X-ray analysis are reported and the complete fi...

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Main Authors: Jihye Lim, Malgorzata Szymczyk, Nahid Mehraban, Yi Ding, Lisa Parrillo-Chapman, Ahmed El-Shafei, Harold S. Freeman
Format: Article
Language:English
Published: Elsevier 2018-12-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340918312277
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spelling doaj-44dbda041ea54b7db22bc61e0eee966c2020-11-25T01:46:27ZengElsevierData in Brief2352-34092018-12-0121675683Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyesJihye Lim0Malgorzata Szymczyk1Nahid Mehraban2Yi Ding3Lisa Parrillo-Chapman4Ahmed El-Shafei5Harold S. Freeman6College of Textiles, North Carolina State University, Raleigh, NC 27606, USACollege of Textiles, North Carolina State University, Raleigh, NC 27606, USACollege of Textiles, North Carolina State University, Raleigh, NC 27606, USACollege of Textiles, North Carolina State University, Raleigh, NC 27606, USACollege of Textiles, North Carolina State University, Raleigh, NC 27606, USACollege of Textiles, North Carolina State University, Raleigh, NC 27606, USACorrespondence to: North Carolina State University, Department of Textile Engineering, Chemistry and Science, Raleigh, NC 27606, USA.; College of Textiles, North Carolina State University, Raleigh, NC 27606, USAX-ray crystallography and DFT calculations were used to characterize the molecular nature and excited state properties of isomeric photostable azo dyes for textile fibers undergoing extensive sunlight exposure. Structural data in CIF files arising from X-ray analysis are reported and the complete files are deposited with the Cambridge Crystallographic Data Centre as CCDC 1548989 (https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=1548989) and CCDC 1548990 (https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=1548990). Data from calculating the vertical electronic excitation of 20 excited states for each dye and from calculating excited state oxidation potential (ESOP) and Frontier HOMO/LUMO isosurfaces are also presented. This data is related to the article “Molecular and excited state properties of isomeric scarlet disperse dyes” (Lim et al., 2018) [1].http://www.sciencedirect.com/science/article/pii/S2352340918312277
collection DOAJ
language English
format Article
sources DOAJ
author Jihye Lim
Malgorzata Szymczyk
Nahid Mehraban
Yi Ding
Lisa Parrillo-Chapman
Ahmed El-Shafei
Harold S. Freeman
spellingShingle Jihye Lim
Malgorzata Szymczyk
Nahid Mehraban
Yi Ding
Lisa Parrillo-Chapman
Ahmed El-Shafei
Harold S. Freeman
Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
Data in Brief
author_facet Jihye Lim
Malgorzata Szymczyk
Nahid Mehraban
Yi Ding
Lisa Parrillo-Chapman
Ahmed El-Shafei
Harold S. Freeman
author_sort Jihye Lim
title Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
title_short Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
title_full Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
title_fullStr Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
title_full_unstemmed Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
title_sort data from x-ray crystallographic analysis and dft calculations on isomeric azo disperse dyes
publisher Elsevier
series Data in Brief
issn 2352-3409
publishDate 2018-12-01
description X-ray crystallography and DFT calculations were used to characterize the molecular nature and excited state properties of isomeric photostable azo dyes for textile fibers undergoing extensive sunlight exposure. Structural data in CIF files arising from X-ray analysis are reported and the complete files are deposited with the Cambridge Crystallographic Data Centre as CCDC 1548989 (https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=1548989) and CCDC 1548990 (https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=1548990). Data from calculating the vertical electronic excitation of 20 excited states for each dye and from calculating excited state oxidation potential (ESOP) and Frontier HOMO/LUMO isosurfaces are also presented. This data is related to the article “Molecular and excited state properties of isomeric scarlet disperse dyes” (Lim et al., 2018) [1].
url http://www.sciencedirect.com/science/article/pii/S2352340918312277
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