Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
J Mol Model. 2012 Nov;18(11):4901-7. doi: 10.1007/s00894-012-1478-0. Epub 2012 Jun 22.
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.
在本工作中，设计了 Li@卟啉及其衍生物，以研究脱氢/加氢对线性和非线性光学性质的影响。通过 M06-2X 方法获得了它们的稳定结构。此外，M06-2X 方法表明，脱氢/加氢对极化率（α₀ 值）和超极化率（β(tot) 和 γ(tot) 值）有很大的影响：α₀ 值范围为 331 至 389 au，β(tot) 值范围为 0 至 2465 au，γ(tot) 值范围为-21.2×10⁴ 至 21.4×10⁴ au。关于脱氢/加氢对非线性光学性质影响的这一新认识，可能有助于高性能卟啉材料的设计和开发。
