Abstract
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 (α₀ values) and hyperpolarizabilities (β(tot) and γ(tot) values): α₀ values ranged from 331 to 389 au, β(tot) values from 0 to 2465 au, and γ(tot) values from -21.2 × 10⁴ to 21.4 × 10⁴ 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.
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