Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5393781 | Computational and Theoretical Chemistry | 2014 | 6 Pages |
Abstract
In this work, we have designed a series of Li-substituted salts Lin@indeno[1,2-b]fluorene (n = 1-6) of substituted H atom(s) by Li atom(s) in indeno[1,2-b]fluorene. The studied systems are constructed by getting their global minimum energy. The second-order nonlinear optical responses of the studied systems are dominated by the number and the location of Li atoms. System 3 (Li atoms at 2, 3 and 4 positions) possesses the largest βtot value (18640 a.u.) at the MP2/6-31+G(d) level.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hongjuan Song, Mengying Zhang, Hailing Yu, Cunhuan Wang, Haiyan Zou, Nana Ma, Yongqing Qiu,