Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
Andersen, Josefine H.; Hättig, Christof; Coriani, Sonia; Štěpánek, Petr (2023-10-17)
Royal society of chemistry
17.10.2023
Andersen, J. H., Hättig, C., Coriani, S., & Štěpánek, P. (2024). Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism. Physical Chemistry Chemical Physics, 26(12), 9179–9196. https://doi.org/10.1039/D3CP02547K
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This journal is © the Owner Societies 2024. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
https://creativecommons.org/licenses/by/3.0/
This journal is © the Owner Societies 2024. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
https://creativecommons.org/licenses/by/3.0/
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:oulu-202403212363
https://urn.fi/URN:NBN:fi:oulu-202403212363
Tiivistelmä
Abstract
Nuclear spin-induced circular dichroism (NSCD) is a molecular effect of differential absorption of left- and right-circularly polarized light due to nuclear spins in the molecule. In this work, new tools for its calculation are presented. Specifically, analytic expressions for the computation of the BK term of NSCD have been derived and implemented for the second-order coupled cluster singles and doubles (CC2) model. NSCD results obtained thereby for three derivatives of azobenzenes have been compared with results from time-dependent density functional theory (TD-DFT). The complementary information that could be obtained from NSCD measurements compared to NMR for these three species is discussed.
Nuclear spin-induced circular dichroism (NSCD) is a molecular effect of differential absorption of left- and right-circularly polarized light due to nuclear spins in the molecule. In this work, new tools for its calculation are presented. Specifically, analytic expressions for the computation of the BK term of NSCD have been derived and implemented for the second-order coupled cluster singles and doubles (CC2) model. NSCD results obtained thereby for three derivatives of azobenzenes have been compared with results from time-dependent density functional theory (TD-DFT). The complementary information that could be obtained from NSCD measurements compared to NMR for these three species is discussed.
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