Structural characterization of monomers for non-linear optical polymers. X-ray analysis and molecular mechanics calculations of 2-(4-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene, 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene, and 2-(2-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene

The results of molecular mechanics calculations, hyperpolarizabilities calc ulations, synthesis, and X-ray analysis of three monomers for non-linear op tical polymers are presented. All monomers are derivatives of dicyanovinylb enzene with methoxy and methacryloxy substituents in different positions (f ull isomers): 2-(4-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene 6a, 2- (3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene 6b, and 2-(2-methacryl oxy-3-methoxyphenyl)-1,1-dicyanoethylene 6c. On the basis of structural res ults for molecules 6a-c and calculations of molecular hyperpolarizability, monomer 6a was found to be the most prospective candidate for NLO polymer p reparation. (C) 2000 Elsevier Science B.V. All rights reserved.