Magneto-Chiral Dichroism and Other Dichroic Spectra of [3]- to [8]Helicenes
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Magneto-Chiral Dichroism and Other Dichroic Spectra of [3]- to [8]Helicenes
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA25-15726S" target="_blank" >GA25-15726S: Exploration of new forms of Raman optical activity</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
1520-5215
Volume of the periodical
129
Issue of the periodical within the volume
50
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
11538-11551
UT code for WoS article
001631973800001
EID of the result in the Scopus database
2-s2.0-105025229990