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Long-Range Corrected DFT Calculations of First Hyperpolarizabilities and Excitation Energies of Metal Alkynyl Complexes

Kodikara, Mahesh; Stranger, Robert; Humphrey, Mark

Description

The performance of the CAM‐B3LYP, ωB97X and LC‐BLYP long‐range corrected density functional theory methods in the calculation of molecular first hyperpolarizabilities (β) and low‐lying charge transfer (CT) excitation energies of the metal alkynyl complexes M(C≡C‐4‐C6H4‐1‐NO2)(κ2‐dppe)(η5‐C5H5) [M=Fe (1), Ru (2), Os (3)] and trans‐[Ru{C≡C‐(1,4‐C6H4C≡C)n‐4‐C6H4‐1‐NO2}Cl(κ2‐dppm)2] [n=0 (4), 1 (5), 2 (6)] was assessed. The BLYP, B3LYP and PBE0 standard exchange‐correlation functionals and the...[Show more]

CollectionsANU Research Publications
Date published: 2018
Type: Journal article
URI: http://hdl.handle.net/1885/176980
Source: ChemPhysChem
DOI: 10.1002/cphc.201701052

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