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
Affiliations
S.J. Spa
Interventional Molecular Imaging Laboratory, Department of Radiology, Leiden University Medical Center, the Netherlands; Laboratory of BioNanoTechnology, Wageningen, the Netherlands
A.W. Hensbergen
Interventional Molecular Imaging Laboratory, Department of Radiology, Leiden University Medical Center, the Netherlands
S. van der Wal
Interventional Molecular Imaging Laboratory, Department of Radiology, Leiden University Medical Center, the Netherlands
J. Kuil
Department of Clinical Pharmacy and Toxicology, Leiden University Medical Center, the Netherlands
F.W.B. van Leeuwen
Interventional Molecular Imaging Laboratory, Department of Radiology, Leiden University Medical Center, the Netherlands; Laboratory of BioNanoTechnology, Wageningen, the Netherlands; Correspondence to: Interventional Molecular Imaging Laboratory, Department of Radiology, Leiden Universit y Medical Center, Albinusdreef 2, Leiden 2333 ZA, the Netherlands.
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: Fluorescence, Cyanine, Stacking, Electrostatic density
