Magneto-Chiral Dichroism and Other Dichroic Spectra of [3]- to [8]Helicenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00643662" target="_blank" >RIV/61388963:_____/25:00643662 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpca.5c06265" target="_blank" >https://doi.org/10.1021/acs.jpca.5c06265</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.5c06265" target="_blank" >10.1021/acs.jpca.5c06265</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Magneto-Chiral Dichroism and Other Dichroic Spectra of [3]- to [8]Helicenes

Popis výsledku v původním jazyce

Magneto-chiral dichroism (MChD) is a fundamental but experimentally elusive chiroptical effect. Carbo[n]helicenes, with their strong and systematically evolving chirality, represent ideal systems for its investigation. Here, we present the first theoretical predictions of the MChD spectra for a series of carbo[n]helicenes, from [4]- to [8]helicene, calculated using time-dependent density functional theory (TD-DFT) within the damped response framework. To contextualize these predictions and enhance their reliability, we also computed the corresponding electronic circular dichroism (ECD) and magnetic circular dichroism (MCD) spectra, and report the first experimental MCD spectrum of [7]helicene. A systematic scaling procedure, calibrating the computed wavelengths against available experimental ECD and MCD data, was employed to provide reliable estimates for the yet-to-be-measured MChD signals. Our results predict that the MChD signals for larger helicenes, in particular [6]-, [7]-, and [8]helicene, are potentially within the sensitivity of modern experimental setups, with dissymmetry factors (g MChD) of the order of 10-6. An increasing trend in the MChD signal is observed with increasing helicene size, suggesting a correlation with the number of benzene rings. These findings provide a robust theoretical benchmark and are intended to motivate new experimental investigations of this fundamental light-matter interaction.

Název v anglickém jazyce

Magneto-Chiral Dichroism and Other Dichroic Spectra of [3]- to [8]Helicenes

Popis výsledku anglicky

Magneto-chiral dichroism (MChD) is a fundamental but experimentally elusive chiroptical effect. Carbo[n]helicenes, with their strong and systematically evolving chirality, represent ideal systems for its investigation. Here, we present the first theoretical predictions of the MChD spectra for a series of carbo[n]helicenes, from [4]- to [8]helicene, calculated using time-dependent density functional theory (TD-DFT) within the damped response framework. To contextualize these predictions and enhance their reliability, we also computed the corresponding electronic circular dichroism (ECD) and magnetic circular dichroism (MCD) spectra, and report the first experimental MCD spectrum of [7]helicene. A systematic scaling procedure, calibrating the computed wavelengths against available experimental ECD and MCD data, was employed to provide reliable estimates for the yet-to-be-measured MChD signals. Our results predict that the MChD signals for larger helicenes, in particular [6]-, [7]-, and [8]helicene, are potentially within the sensitivity of modern experimental setups, with dissymmetry factors (g MChD) of the order of 10-6. An increasing trend in the MChD signal is observed with increasing helicene size, suggesting a correlation with the number of benzene rings. These findings provide a robust theoretical benchmark and are intended to motivate new experimental investigations of this fundamental light-matter interaction.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA25-15726S" target="_blank" >GA25-15726S: Prozkoumání nových forem Ramanovy optické aktivity</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

1520-5215

Svazek periodika

129

Číslo periodika v rámci svazku

50

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

11538-11551

Kód UT WoS článku

001631973800001

EID výsledku v databázi Scopus

2-s2.0-105025229990