Molecular Design of Porphyrin-Based Nonlinear Optical Materials

被引：99

作者：

Keinan, Shahar ^{[1
]}

Therien, Michael J. ^{[1
]}

Beratan, David N. ^{[1
]}

Yang, Weitao ^{[1
]}

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 47期

关键词：

D O I：

10.1021/jp806351d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Nonlinear optical chromophores containing (porphyrinato)Zn(II), proquinoid, and (terpyridyl)metal(II) building blocks were optimized in a library containing similar to 10(6) structures using the linear combination of atomic potentials (LCAP) methodology. We report here the library design and molecular property optimizations. Two basic structural types of large beta(0) chromophores were examined: linear and T-shaped motifs. These T-shaped geometries suggest a promising NLO chromophoric architecture for experimental investigation and further support the value of performing LCAP searches in large chemical spaces.

引用

页码：12203 / 12207

页数：5

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