Search results for "ZINDO"

Synthesis, crystal structures, and solid state quadratic nonlinear optical properties of a series of stilbazolium cations combined with gold cyanide …

2011

Three salts built up from (E)-4′-(dimethylamino)-stilbazolium (DMAS)H+, (E)-4′-(diethylamino)-stilbazolium (DEAS)H+, (E)-4′-{2-(methoxymethyl) pyrrolidinyl}-stilbazolium (MPS)H+, and gold cyanide as a counter-ion, are reported. The crystal structures have been solved for (DEAS)H+ Au(CN)2− (Cc space group), and for (MPS)H+ Au(CN)2− (P1 space group). The semi-empirical (ZINDO) calculated static hyperpolarizability (β0) of (MPS)H+ is equal to 147 × 10−30 cm5esu−1, in solid state, which is 25% higher than that of the cation of the well known (E)-4′-(dimethylamino)-methylstilbazolium tosylate (DAST). (MPS)H+ Au(CN)2− exhibits a unique crystal structure in which the cations are perfectly aligned.…