Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins
In the present work, Li@porphyrins and their derivatives were designed in order to explore the effect of dehydrogenation/hydrogenation on linear and nonlinear optical properties. Their stable structures were obtained by the M06-2X method. Moreover, the M06-2X method showed that dehydrogenation/hydrogenation has greatly influences polarizabilities (alpha (0) values) and hyperpolarizabilities (beta (tot) and gamma (tot) values): alpha (0) values ranged from 331 to 389 au, beta (tot) values from 0 to 2465 au, and gamma (tot) values from -21.2 x 10(4) to 21.4 x 10(4) au. This new knowledge of the effect of dehydrogenation/hydrogenation on nonlinear optical properties may prove beneficial to the design and development of high-performance porphyrin materials.
linear and nonlinear optical properties li@porphyrins m06-2x method dehydrogenation/hydrogenation effect high-performance nlo materials