Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 and ab initio studies

The polarizability and first hyperpolarizability value of the F–H⋯NH3 hydrogen-bonded complex has been calculated using the ab initio method with different basis sets. In addition, the first hyperpolarizability values of the hydrogen-bonded complexes formed by nitrosubstituted phenols with trimethylamine have been calculated using PM3 and ab initio (STO-3G) methods. It has been shown that enhancement of the first hyperpolarizability (Δβ) of the complex arises from the hydrogen bond interaction between the phenol derivative and trimethylamine.