Electronic and second-order nonlinear optical properties of conformationally locked benzylideneanilines and biphenyls. The effect of conformation on the first …

CA van Walree, AW Maarsman, AW Marsman…

Index: Van Walree, Cornelis A.; Maarsman, Adriaan W.; Marsman, Albert W.; Flipse, Marinus C.; Jenneskens, Leonardus W.; Smeets, Wilberth J. J.; Spek, Anthony L. Journal of the Chemical Society. Perkin Transactions 2, 1997 , # 4 p. 809 - 819

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Abstract

The first hyperpolarizability β and electronic properties of N, N-dimethylamine and/or nitro- substituted benzylideneanilines and biphenyls are compared with those of conformationally locked model compounds, viz. identically substituted 2-phenyl-3, 3-dimethyl-3H-indoles and fluorenes, respectively. Although PM3 semi-empirical calculations indicate that a small to moderate increase in β can be achieved by locking the π-systems in a planar ...