Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 12, Pages 4984-4986Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp806864w
Keywords
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Funding
- National Natural Science Foundation of China [20573043, 20773046, 20503010]
- Research and Development Applying Advanced Computational Science and Technology of the Japan Science and Technology Agency
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On the basis of tubiform [5]cyclacene, a new multilithium salt Li-5-[5]cyclacene and a new electride Li-Li-5-(5]cyclacene are designed in theory. As five Li atoms substituting the five edge H atoms of the [5]cyclacene form the noncentrosymmetric Li-5-[5]cyclacene, the natural bond orbital (NBO) charges of these five Li atoms (Li+ = 0.840) show that Li-5-[5]cyclacene is a new multilithium salt. The beta(0) value is greatly increased about 1200 times from 7 ([5]cyclacene) to 7938 au (Li5-[5]cyclacene) by the lithiation effect. Specially, the Li-doped effect on the static first hyperpolarizability in the new electride Li-Li-5-[5]cyclacene has been explored for the first time. An additional Li atom doping into this new tubiform multilithium salt Li-5-[5]cyclacene leads to a new tubiform electride Li-Li-5-[5]cyclacene, and the beta(0) value increases about 5 times from 7938 (Li-5-[5]cyclacene) to 35 384 au (Li-Li-5-[5]cyclacene). This shows that the Li-doped effect greatly increases the first hyperpolarizability.
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