The synthesis and characterization of fluorous metal-organic framework materials (FMOFs) is of interest for the possibility, among other applications, of creating new materials for second-harmonic generation (SHG), a non-linear optical property that has multiple applications in optics and communications. SHG is associated with molecules that have very large molecular hyperpolarizability, a molecular electronic property that can be theoretically computed and has been shown to be enhanced by various combinations of substituents, including fluorine. This computational project surveys the molecular hyperpolarizability in a series of neutral and anionic organic ligands of synthetic interest and their simple metal salts by systematic variation of structural features and substituents, with the ultimate goal to assist in predictive crystal engineering of FMOFs as SHG materials. Furthermore, this systematic study of hyperpolarizability as a function of level of theory and basis set contributes new knowledge in the area of the molecular hyperpolarizability. We are also considering a number of test molecules whose large hyperpolarizabilities have been experimentally determined to discover the agreement between calculations and experiment at various incident wavelengths to determine an appropriate model chemistry for predictions of molecular hyperpolarizabilities of medium to large organic molecules.

Systematic computational investigations of the hyperpolarizabilities of isothiazolinone, saccharin, related imides, and sulfonimides and their substituted derivatives, anions, and salts

248th National Meeting (2014)

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