Molecular design of porphyrin-based nonlinear optical materials.
Published
Journal Article
Nonlinear optical chromophores containing (porphyrinato)Zn(II), proquinoid, and (terpyridyl)metal(II) building blocks were optimized in a library containing approximately 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.
Full Text
Duke Authors
Cited Authors
- Keinan, S; Therien, MJ; Beratan, DN; Yang, W
Published Date
- November 2008
Published In
Volume / Issue
- 112 / 47
Start / End Page
- 12203 - 12207
PubMed ID
- 18973325
Pubmed Central ID
- 18973325
Electronic International Standard Serial Number (EISSN)
- 1520-5215
International Standard Serial Number (ISSN)
- 1089-5639
Digital Object Identifier (DOI)
- 10.1021/jp806351d
Language
- eng