標題: Insight into the Expanded Mislinked Porphyrins with High Second Order Nonlinear Optical Response
作者: Li, Bo
Sathishkumar, Palanivel
Gu, Feng Long
Zhu, Chaoyuan
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 6-二月-2020
摘要: Materials with outstanding nonlinear optical (NLO) response exhibit excellent prospects in electrooptic devices. Thus, it is essential to find a high-performance NLO material to meet the growing demand for high-speed data transmission. In this study, theoretical investigations on the second order NLO properties of the novel expanded mislinked thia-norhexaphyrin, sulfur-free pentaphyrin, and their substituted derivatives were performed using density functional theory. Theoretical calculations display that the approximate planar structures of sulfur-free pentaphyrin embedded with two five-membered rings exhibits a remarkable NLO response and holds large dipolar contribution (Phi(J=1) = 63.5%) to the first hyperpolarizability among four parent expanded mislinked porphyrins. The static first hyperpolarizability values of these expanded porphyrins were found to range from 3490 to 14 229 au. In addition, the second order NLO response of these porphyrins has greatly improved except for minority electron-releasing- and electron-withdrawing-group substituted cases, and the static first hyperpolarizability value has increased to 47 950 au after installing the donor and acceptor groups. Unambiguous evidence reveals that expanded mislinked porphyrin can serve as a potential candidate for NLO materials.
URI: http://dx.doi.org/10.1021/acs.jpca.9b11498
http://hdl.handle.net/11536/153710
ISSN: 1089-5639
DOI: 10.1021/acs.jpca.9b11498
期刊: JOURNAL OF PHYSICAL CHEMISTRY A
Volume: 124
Issue: 5
起始頁: 955
結束頁: 965
顯示於類別:期刊論文