Computational and experimental data on electrostatic density and stacking tendency of asymmetric cyanine 5 dyes

S J Spa; A W Hensbergen; S van der Wal; J Kuil; F W B van Leeuwen

doi:10.1016/j.dib.2018.11.132

Computational and experimental data on electrostatic density and stacking tendency of asymmetric cyanine 5 dyes

Data Brief. 2018 Nov 29:22:50-55. doi: 10.1016/j.dib.2018.11.132. eCollection 2019 Feb.

Authors

S J Spa^{1

2}, A W Hensbergen¹, S van der Wal¹, J Kuil³, F W B van Leeuwen^{1

2}

Affiliations

¹ Interventional Molecular Imaging Laboratory, Department of Radiology, Leiden University Medical Center, the Netherlands.
² Laboratory of BioNanoTechnology, Wageningen, the Netherlands.
³ Department of Clinical Pharmacy and Toxicology, Leiden University Medical Center, the Netherlands.

Abstract

Far-red dyes such as cyanine 5 (Cy5) are gaining interest in (bio)medical diagnostics as they have promising features in terms of stability and brightness. Here, the electrostatic density and stacking tendency in different solvents of nine systematically altered asymmetrical Cy5 dyes are reported. In addition to this, the influence of molecular alterations on the vibronic coupling was reported. The data presented supplement to the recent study "The influence of systematic structure alterations on the photophysical properties and conjugation characteristics of asymmetric cyanine 5 dyes" (Spa et al., 2018).

Keywords: Cyanine; Electrostatic density; Fluorescence; Stacking.