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 (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.
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
Heng-Qing
HQ
Wu
Shi-Ling
SL
Sun
Rong-Lin
RL
Zhong
Hong-Liang
HL
Xu
Zhong-Min
ZM
Su
D006865:Hydrogenation; D008094:Lithium / Q000737:chemistry*; D055620:Optical Phenomena; D011166:Porphyrins / Q000737:chemistry* / Q000378:metabolism
D011166:Porphyrins; D008094:Lithium