Song Yao-Dong, Wang Qian-Ting
School of Electronic, Electrical Engineering and Physics, Fujian University of Technology, Fuzhou, 350118, Fujian, People's Republic of China.
Fujian Provincial Key Laboratory of Advanced Materials Processing and Application, Fuzhou, China.
J Mol Model. 2021 Feb 2;27(2):66. doi: 10.1007/s00894-021-04689-1.
A new series of corannulene derivatives with two mixed π-conjugated bridge have been theoretically designed and investigated by means of density functional theory. It is found that all molecules exhibit large energy gaps. The holes and electrons analysis show that charge transfer from long-chain connected with NH to long-chain connected with NO. The small transition energy brings corannulene derivatives larger first hyperpolarizabilities. Furthermore, the polarization scan of the hyper-Rayleigh scattering (HRS) intensity indicates that all studied compounds belong to dipolar characteristic. The results indicate that employing two mixed π-conjugated bridge can significantly increase the first hyperpolarizability.
通过密度泛函理论从理论上设计并研究了一系列具有两个混合π共轭桥的碗烯衍生物。发现所有分子都表现出较大的能隙。空穴和电子分析表明电荷从与NH相连的长链转移到与NO相连的长链。较小的跃迁能使碗烯衍生物具有较大的第一超极化率。此外，超瑞利散射（HRS）强度的极化扫描表明所有研究的化合物都具有偶极特性。结果表明，采用两个混合π共轭桥可以显著提高第一超极化率。
