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

Jihye Lim,Malgorzata Szymczyk,Nahid Mehraban,Yi Ding,Lisa Parrillo-Chapman,Ahmed El-Shafei,Harold S Freeman

doi:10.1016/j.dib.2018.10.010

Jihye Lim, Malgorzata Szymczyk + Show 5 more

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https://doi.org/10.1016/j.dib.2018.10.010

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Journal: Data in Brief	Publication Date: Oct 9, 2018
Citations: 4	License type: cc-by

Affiliation: North Carolina State University

Abstract

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].

Highlights

Jihye Lim 1, Malgorzata Szymczyk, Nahid Mehraban, Yi Ding 2, Lisa Parrillo-Chapman, Ahmed El-Shafei, Harold S
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 and CCDC 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 presented. This data is related to the article “Molecular and excited state properties of isomeric scarlet disperse dyes” (Lim et al, 2018) [1]. & 2018 The Authors

Summary

Introduction

Jihye Lim 1, Malgorzata Szymczyk, Nahid Mehraban, Yi Ding 2, Lisa Parrillo-Chapman, Ahmed El-Shafei, Harold S. 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.

Results

Conclusion