| Autor: |
Andersen, Josefine H., Hättig, Christof, Coriani, Sonia, Štěpánek, Petr |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 3/28/2024, Vol. 26 Issue 12, p9179-9196, 18p |
| Abstrakt: |
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 K 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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