Issue 12, 2024

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

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.

Graphical abstract: Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Supplementary files

Article information

Article type
Paper
Submitted
01 iyn 2023
Accepted
18 sen 2023
First published
17 okt 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 9179-9196

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

J. H. Andersen, C. Hättig, S. Coriani and P. Štěpánek, Phys. Chem. Chem. Phys., 2024, 26, 9179 DOI: 10.1039/D3CP02547K

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