Computational studies of the nonlinear optical properties of organometallic complexes

Mahesh S. Kodikara, Robert Stranger, Mark G. Humphrey

Index: 10.1016/j.ccr.2018.02.007

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Abstract

Computational methods for calculating the molecular nonlinear optical (NLO) properties of molecules are reviewed, with an emphasis on clarifying the strengths and weaknesses of the various approaches. A brief introduction to the theory of NLO effects is provided, and a summary of the key experimental techniques for the determination of molecular first hyperpolarizabilities is included, with discussion of their advantages and disadvantages. Applications of semi-empirical methods and density functional theory in developing structure–quadratic NLO property relationships for organometallic complexes (and particularly metal alkynyl complexes) are reviewed.