DFT calculation of static first hyperpolarizabilities and linear optical properties of metal alkynyl complexes

Erandi Kulasekera, Simon Petrie, Robert Stranger*, Mark G. Humphrey

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    30 Citations (Scopus)

    Abstract

    Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are reported for a set of organometallic compounds for which the first hyperpolarizability values, β, have previously been determined in the laboratory. These calculations, which utilized a variety of density functionals and basis sets, address such aspects as the implications of molecular conformation and the extent of bond delocalization on the calculated β values. We also explore here the simplification of ligands for computational expedience and the influence of incorporation or exclusion of solvent corrections on β. The results of our study are likely to be of value in guiding subsequent efforts toward the reliable predictive calculation of the first hyperpolarizabilities and linear optical properties for organometallic compounds of interest to experimentalists.

    Original languageEnglish
    Pages (from-to)2434-2447
    Number of pages14
    JournalOrganometallics
    Volume33
    Issue number10
    DOIs
    Publication statusPublished - 27 May 2014

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