Exploiting structure/property relationships in organic non-linear optical materials: developing strategies to realize the potential of TCNQ derivatives†
Abstract
The intrinsic relationship between molecular structure and non-linear optical (NLO) properties is exploited with regard to materials for use in second-harmonic generation (SHG). A bond-length-alternation (BLA) study is performed on all available crystal structures of
The promise of TCNQ derivatives for non-linear optics lies partly in their typically high molecular dipole moments, μ. However, large values of μ usually force the molecules to pack centrosymmetrically in a crystalline environment since the dipoles oppose each other in close proximity, and centrosymmetry precludes any SHG effect since this property is a third-rank tensor. A strategy for forming these materials in a solid-state head-to-tail arrangement that is regular but not crystalline is therefore highly desirable. A feasibility study on the adsorption of a TCNQ derivative into
- This article is part of the themed collection: Innovation in Crystal Engineering