MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study

Year: 2022

Authors: Ghidinelli S., Fusi M., Mazzeo G., Abbate S., Longhi G.

Autors Affiliation: Univ Brescia, Dipartimento Med Mol & Traslaz, Viale Europa 11, I-25123 Brescia, Italy; Ist Nazl Ott INO, CSMT, CNR, Res Unit Brescia, Via Branze 45, I-25123 Brescia, Italy.

Abstract: The magnetic circular dichroism (MCD) spectrum of N,N ’-bis(2,6-diisopropylphenyl)-1,6,7,12-tetraphenoxyperylene-3,4:9,10-tetracarboxydiimide, also known as Lumogen Red 300 or ROT-300, has been recorded both in achiral and chiral solvents. The induced CD spectra in chiral solvents have, similarly, been recorded. A discussion of the spectroscopic response, both in CD and in MCD experiments, is presented in this paper. Both types of spectra have been predicted most satisfactorily by DFT calculations; the CD spectra were obtained by assuming the prevalence of one enantiomeric conformer and the same set of conformers could also be used for MCD, since enantiomeric structures present identically in MCD spectra.

Journal/Review: Symmetry-Basel

Volume: 14 (6)      Pages from: 1108-1  to: 1108-12

More Information: Funding was provided by the Italian Ministry of Education, University and Research (MIUR) through the PRIN program (PRIN 2017, project Physico-chemical Heuristic Approaches: Nanoscale Theory of Molecular Spectroscopy (PHANTOMS), prot. 2017A4XRCA).
KeyWords: Lumogen Red 300; circular dichroism (CD); magnetic circular dichroism (MCD); time-dependent density functional theory (TDDFT) calculations; B term; chiral solvents; symmetry breaking
DOI: 10.3390/sym14061108

Citations: 3
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