Polyenes vs polyynes:: Efficient π-frame for nonlinear optical pathways
Polyenes vs polyynes:: Efficient π-frame for nonlinear optical pathways
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DOI：
10.1063/1.480656
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发表时间：
2000-01-01
影响因子：
4.4
通讯作者：
Kim, KS
中科院分区：
文献类型：
--
作者：
Lee, JY;Suh, SB;Kim, KS
研究了多烯NH2-(HC=CH)(N)-NO2和多炔NH2-(C=C)(N)-NO2的电子和振动超极化率。随着链长的增加，聚烯的第一超极化率急剧增加，而聚炔的第一超极化率略有增加。此外，在聚烯中，振动第一超极化率与电子第一超极化率几乎相同，而在聚乙炔中，前者比后者小得多。对多烯和多炔同位体电子密度的分析表明，对于长路径的非线性光学分子，多烯pi框架的效率更高，而对于很短的路径，多炔pi框架的效率略高。在多烯和聚炔中，红外强度主要来自末端碳中心，而拉曼强度主要来自中心碳中心。(C)2000年美国物理研究所。[S0021-9606(00)70901-9]。
The electronic and vibrational hyperpolarizabilities of polyenes NH2-(HC=CH)(n)-NO2 and polyynes NH2-(C=C)(n)- NO2 have been investigated. As the chain length increases, the first hyperpolarizabilities increase drastically for polyenes, while they increase moderately for polyynes. Furthermore, in polyenes the vibrational first hyperpolarizabilities are almost the same as the electronic first hyperpolarizabilities, while in polyynes the former is much smaller than the latter. An analysis of the electron densities of HOMOs of polyenes and polyynes confirms that the polyene pi-frame is more efficient for long pathways of nonlinear optical molecules, while the polyyne pi-frame is slightly better for very short pathways. In both polyenes and polyynes, the IR intensities arise mainly from the terminal carbon sites, while the Raman intensities, from the central carbon sites. (C) 2000 American Institute of Physics. [S0021-9606(00)70901-9].