Probing of local polarity in poly(methyl methacrylate) with the charge transfer transition in Nile red

• Aydan Yadigarli,
• Qimeng Song,
• Sergey I. Druzhinin and
• Holger Schönherr

Beilstein J. Org. Chem. 2019, 15, 2552–2562, doi:10.3762/bjoc.15.248

• films on a glass support was probed by the energy of the charge transfer transition in the oxazine dye Nile red (NR) at 25 °C. The absorption and fluorescence spectra of NR were observed to shift to the red with increasing solvent polarity, because of the intramolecular charge transfer character of the

• NR molecules in the ground state and slow sub-glass transition (Tg) relaxations in PMMA. Keywords: charge transfer; dipole moment; fluorescence; inhomogeneous broadening; oxazine dye; polarity probe; polymer permittivity; Introduction The chain and segment mobility as well as the permittivity of

Amyloid-β probes: Review of structure–activity and brain-kinetics relationships

• Todd J. Eckroat,
• Abdelrahman S. Mayhoub and
• Sylvie Garneau-Tsodikova

Beilstein J. Org. Chem. 2013, 9, 1012–1044, doi:10.3762/bjoc.9.116

Predicting the UV–vis spectra of oxazine dyes

• Scott Fleming,
• Andrew Mills and
• Tell Tuttle

Beilstein J. Org. Chem. 2011, 7, 432–441, doi:10.3762/bjoc.7.56

• observations by a computational study of the solvatochromism of the oxazine dye Nile red [12]. In the investigation, TD-DFT was applied in order to try and explore the contributing factors in the solvatochromism observed with Nile red, upon gradually increasing the solvent polarity from benzene to acetonitrile

• calculations. The ability of different density functionals to accurately describe the excited states of the oxazine dye series was investigated by varying the functional employed in the single point TD-DFT calculations using the B3LYP optimized geometry of the molecule. The series of functionals investigated

• λmax values at different levels of theory.a Orbital pairs involved in the λmax excitation for each dye.a Counterions of each oxazine dye. Acknowledgements TT thanks the Glasgow Centre of Physical Organic Chemistry for funding.