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Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism.
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Mar 20; Vol. 26 (12), pp. 9179-9196. Date of Electronic Publication: 2024 Mar 20. - Publication Year :
- 2024
-
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 <subscript> K </subscript> 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.
Details
- Language :
- English
- ISSN :
- 1463-9084
- Volume :
- 26
- Issue :
- 12
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 37921593
- Full Text :
- https://doi.org/10.1039/d3cp02547k