Polyhedral-based nonlinear optical materials. Part 1. Theoretical investigation of some new high nonlinear optical response compounds involving carboranes and charged aromatic donors and accepters
Dg. Allis et Jt. Spencer, Polyhedral-based nonlinear optical materials. Part 1. Theoretical investigation of some new high nonlinear optical response compounds involving carboranes and charged aromatic donors and accepters, J ORGMET CH, 614, 2000, pp. 309-313
A calculational investigation using semiempirical methods of the molecular
and electronic structures, along with the nonlinear optical responses, of a
series of compounds in which icosahedral carborane polyhedra bridge charge
d aromatic donor and acceptor moieties, specifically tropyl (C7H7+) and cyc
lopentadienyl (C5H5-) groups, found that these molecules show exceptionally
large calculated second-order responses. These compounds were found to giv
e calculated first hyperpolarizabilities (beta) ranging from 8.6 to 1226.0
x 10(-30) cm(5) esu(-1) at 0.5 eV excitation energy. These nonlinear optica
l responses are understood within the framework of the two-state model usin
g molecular orbital and electronic structure considerations. (C) 2000 Elsev
ier Science B.V. All rights reserved.