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

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

Data Brief. 2018 Oct 9:21:675-683. doi: 10.1016/j.dib.2018.10.010. eCollection 2018 Dec.

Authors

Jihye Lim¹, Malgorzata Szymczyk¹, Nahid Mehraban¹, Yi Ding¹, Lisa Parrillo-Chapman¹, Ahmed El-Shafei¹, Harold S Freeman¹

Affiliation

¹ College of Textiles, North Carolina State University, Raleigh, NC 27606, USA.

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].