Skip navigation
Skip navigation

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

Kodikara, Mahesh; Stranger, Robert; Humphrey, Mark


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
Source: ChemPhysChem
DOI: 10.1002/cphc.201701052
Access Rights: Open Access


File Description SizeFormat Image
Long-Range Corrected DFT Calculations_AAM.pdf822.76 kBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator