期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1023, 期 -, 页码 95-98出版社
ELSEVIER
DOI: 10.1016/j.comptc.2013.09.016
关键词
Spirobifluorene; Second hyperpolarizability; Electronic spectra; Dispersion effect; Quantum chemistry calculations
资金
- Fundamental Research Funds for the Central Universities of China [2013QNA34]
- National Science Foundation of China [61372048]
We investigate the electronic properties and dynamic second hyperpolarizabilities of spirobifluorene derivatives by using quantum chemistry calculations. We find that studied spirobifluorene derivatives exhibit both large second hyperpolarizability and excellent transparency. In addition, the second hyperpolarizabilities and increase with raising the frequency of incident light, and the increasing extent of is larger than that of . Resonance enhancement observed results in a significant dispersion of the values in visible region. The effects of the basis sets and substituent group on the polarizability and second hyperpolarizability are also discussed respectively. (C) 2013 Elsevier B.V. All rights reserved.
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