Lithiation and Li-Doped Effects of [5]Cyclacene on the Static First Hyperpolarizability Hong-Liang Xu Zhi-Ru Li Di Wu Fang Ma Zhong-Jun Li Feng Long Gu 10.1021/jp806864w.s001 https://acs.figshare.com/articles/journal_contribution/Lithiation_and_Li_Doped_Effects_of_5_Cyclacene_on_the_Static_First_Hyperpolarizability/2868661 On the basis of tubiform [5]cyclacene, a new multilithium salt Li<sub>5</sub>-[5]cyclacene and a new electride Li−Li<sub>5</sub>-[5]cyclacene are designed in theory. As five Li atoms substituting the five edge H atoms of the [5]cyclacene form the noncentrosymmetric Li<sub>5</sub>-[5]cyclacene, the natural bond orbital (NBO) charges of these five Li atoms (Li<sup>+</sup> = 0.840) show that Li<sub>5</sub>-[5]cyclacene is a new multilithium salt. The β<sub>0</sub> value is greatly increased about 1200 times from 7 ([5]cyclacene) to 7938 au (Li<sub>5</sub>-[5]cyclacene) by the lithiation effect. Specially, the Li-doped effect on the static first hyperpolarizability in the new electride Li−Li<sub>5</sub>-[5]cyclacene has been explored for the first time. An additional Li atom doping into this new tubiform multilithium salt Li<sub>5</sub>-[5]cyclacene leads to a new tubiform electride Li−Li<sub>5</sub>-[5]cyclacene, and the β<sub>0</sub> value increases about 5 times from 7938 (Li<sub>5</sub>-[5]cyclacene) to 35 384 au (Li−Li<sub>5</sub>-[5]cyclacene). This shows that the Li-doped effect greatly increases the first hyperpolarizability. 2009-03-26 00:00:00 Static First HyperpolarizabilityOn β0 value increases NBO Li atoms edge H atoms Li atom doping