Molecular design of porphyrin-based nonlinear optical materials.

Journal Article (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


  • eng