Abstract
Supported by experimental work, wavefunction theory (WFT) calculations and density functional theory (DFT) calculations employing a range of functionals have been performed for two lanthanide complexes to investigate, in gas and solution phases, the representations of frontier orbitals and the orbital transitions between singlet states. The orbital transitions calculated using CASSCF/NEVTP2 served as reference. Functionals with a higher proportion of Hartree–Fock exchange gave better agreement with WFT. The choice of functional is therefore important for understanding the nature of orbital transitions and this is especially relevant in formulating antenna-metal ion energy transfer (ET) mechanisms. © The Royal Society of Chemistry 2021.
| Original language | English |
|---|---|
| Pages (from-to) | 10727-10730 |
| Number of pages | 4 |
| Journal | Chemical Communications |
| Volume | 57 |
| Issue number | 82 |
| Online published | 21 Sept 2021 |
| DOIs | |
| Publication status | Published - 21 Oct 2021 |
| Externally published | Yes |
Funding
K.-L. W. gratefully acknowledges financial assistance from the Hong Kong Research Grants Council Grant No. 12300320. This research was conducted using the resources of the High Performance Cluster Computing Centre, Hong Kong Baptist University, which receives funding from the Research Grant Council, University Grant Committee of the HKSAR and Hong Kong Baptist University.
RGC Funding Information
- RGC-funded
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