The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes

Sandro Jurinovich; Ciro A. Guido; Torsten Bruhn; Gennaro Pescitelli; Benedetta Mennucci

doi:10.1039/c5cc03167b

The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes

Sandro Jurinovich, Ciro A. Guido, Torsten Bruhn, Gennaro Pescitelli, Benedetta Mennucci

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

Apparent exceptions to the exciton chirality method may arise for chromophores undergoing transitions which are both electric- and magnetic-dipole allowed, for example bis-phenanthrenes. We present a computational approach to calculate exciton-coupled CD spectra based on a quantum-mechanical description of the excitonic parameters, which also includes the solvent effects.

Lingua originale	Inglese
pagine (da-a)	10498-10501
Numero di pagine	4
Rivista	Chemical Communications
Volume	51
Numero di pubblicazione	52
DOI	https://doi.org/10.1039/c5cc03167b
Stato di pubblicazione	Pubblicato - 4 lug 2015
Pubblicato esternamente	Sì

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10.1039/c5cc03167b

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abstract = "Apparent exceptions to the exciton chirality method may arise for chromophores undergoing transitions which are both electric- and magnetic-dipole allowed, for example bis-phenanthrenes. We present a computational approach to calculate exciton-coupled CD spectra based on a quantum-mechanical description of the excitonic parameters, which also includes the solvent effects.",

author = "Sandro Jurinovich and Guido, {Ciro A.} and Torsten Bruhn and Gennaro Pescitelli and Benedetta Mennucci",

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AU - Guido, Ciro A.

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AU - Pescitelli, Gennaro

AU - Mennucci, Benedetta

PY - 2015/7/4

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AB - Apparent exceptions to the exciton chirality method may arise for chromophores undergoing transitions which are both electric- and magnetic-dipole allowed, for example bis-phenanthrenes. We present a computational approach to calculate exciton-coupled CD spectra based on a quantum-mechanical description of the excitonic parameters, which also includes the solvent effects.

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The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes

Abstract

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