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Article

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

by
Simone Ghidinelli
1,
Marco Fusè
1,
Giuseppe Mazzeo
1,
Sergio Abbate
1,2,* and
Giovanna Longhi
1,2
1
Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy
2
Istituto Nazionale di Ottica (INO), CNR, Research Unit of Brescia, c/o CSMT, VIA Branze 45, 25123 Brescia, Italy
*
Author to whom correspondence should be addressed.
Symmetry 2022, 14(6), 1108; https://doi.org/10.3390/sym14061108
Submission received: 30 April 2022 / Revised: 23 May 2022 / Accepted: 24 May 2022 / Published: 28 May 2022
(This article belongs to the Special Issue Asymmetric Molecules and Chirality Recognition)
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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.
Keywords: Lumogen Red 300; circular dichroism (CD); magnetic circular dichroism (MCD); time-dependent density functional theory (TDDFT) calculations; B term; chiral solvents; symmetry breaking Lumogen Red 300; circular dichroism (CD); magnetic circular dichroism (MCD); time-dependent density functional theory (TDDFT) calculations; B term; chiral solvents; symmetry breaking

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MDPI and ACS Style

Ghidinelli, S.; Fusè, M.; Mazzeo, G.; Abbate, S.; Longhi, G. MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study. Symmetry 2022, 14, 1108. https://doi.org/10.3390/sym14061108

AMA Style

Ghidinelli S, Fusè M, Mazzeo G, Abbate S, Longhi G. MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study. Symmetry. 2022; 14(6):1108. https://doi.org/10.3390/sym14061108

Chicago/Turabian Style

Ghidinelli, Simone, Marco Fusè, Giuseppe Mazzeo, Sergio Abbate, and Giovanna Longhi. 2022. "MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study" Symmetry 14, no. 6: 1108. https://doi.org/10.3390/sym14061108

APA Style

Ghidinelli, S., Fusè, M., Mazzeo, G., Abbate, S., & Longhi, G. (2022). MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study. Symmetry, 14(6), 1108. https://doi.org/10.3390/sym14061108

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