Chiroptical Symmetry Analysis: Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of Cn and Dn Symmetric Systems

Castro-Fernández, Silvia; Peña-Gallego, Ángeles; Mosquera, Ricardo A.; Alonso-Gómez, José Lorenzo

doi:10.3390/molecules24010141

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Chiroptical Symmetry Analysis: Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of C_n and D_n Symmetric Systems

Silvia Castro-Fernández

¹,

Ángeles Peña-Gallego

Ricardo A. Mosquera

^2,* and

José Lorenzo Alonso-Gómez

^1,*

Departamento de Química Orgánica, Facultade de Químicas, Universidade de Vigo, Lagoas-Marcosende s/n, 36310 Vigo, Spain

Departamento de Química Física, Facultade de Químicas, Universidade de Vigo, Lagoas-Marcosende s/n, 36310 Vigo, Spain

Authors to whom correspondence should be addressed.

Molecules 2019, 24(1), 141; https://doi.org/10.3390/molecules24010141

Received: 8 October 2018 / Revised: 24 December 2018 / Accepted: 24 December 2018 / Published: 1 January 2019

(This article belongs to the Special Issue Recent Advances in Chiroptical Spectroscopy)

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Abstract

The high sensitivity of chiroptical responses to conformational changes and supramolecular interactions has prompted an increasing interest in the development of chiroptical applications. However, prediction of and understanding the chiroptical responses of the necessary large systems may not be affordable for calculations at high levels of theory. In order to facilitate the development of chiroptical applications, methodologies capable of evaluating the chiroptical responses of large systems are necessary. The exciton chirality method has been extensively used for the interaction between two independent chromophores through the Davydov model. For systems presenting C₂ or D₂ symmetry, one can get the same results by applying the selection rules. In the present article, the analysis of the selection rules for systems with symmetries C_n and D_n with n = 3 and 4 is used to uncover the origin of their chiroptical responses. We foresee that the use of the Chiroptical Symmetry Analysis (CSA) for systems presenting the symmetries explored herein, as well as for systems presenting higher symmetries will serve as a useful tool for the development of chiroptical applications. View Full-Text

Keywords: chirality; chiroptical responses; exciton chirality; selection rules; symmetry

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Castro-Fernández, S.; Peña-Gallego, Á.; Mosquera, R.A.; Alonso-Gómez, J.L. Chiroptical Symmetry Analysis: Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of C_n and D_n Symmetric Systems. Molecules 2019, 24, 141. https://doi.org/10.3390/molecules24010141

AMA Style

Castro-Fernández S, Peña-Gallego Á, Mosquera RA, Alonso-Gómez JL. Chiroptical Symmetry Analysis: Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of C_n and D_n Symmetric Systems. Molecules. 2019; 24(1):141. https://doi.org/10.3390/molecules24010141

Chicago/Turabian Style

Castro-Fernández, Silvia, Ángeles Peña-Gallego, Ricardo A. Mosquera, and José L. Alonso-Gómez. 2019. "Chiroptical Symmetry Analysis: Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of C_n and D_n Symmetric Systems" Molecules 24, no. 1: 141. https://doi.org/10.3390/molecules24010141

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Chiroptical Symmetry Analysis: Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of C_n and D_n Symmetric Systems

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