Abstract
Para-nitroaniline, PNA, is an important material for nonlinear optics: wave mixing, frequency doubling, optical computing etc. It exhibits a large second order hyperpolarizability compared to anorganic materials. PNA is a planar molecule but a crystallographic environment can rotate the NH2 and NO2 group. We have investigated with Hartree-Fock calculations the effect of rotation of these groups on the first and second order (hyper)polarizability using an externally applied electric field: the Finite Field method.
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© 1991 Plenum Press, New York
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Velders, G.J.M., Feil, D. (1991). The Effect of Conformational Changes on the Polarizability of PNA. In: Jeffrey, G.A., Piniella, J.F. (eds) The Application of Charge Density Research to Chemistry and Drug Design. NATO ASI Series, vol 250. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3700-7_34
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DOI: https://doi.org/10.1007/978-1-4615-3700-7_34
Publisher Name: Springer, Boston, MA
Print ISBN: 978-0-306-43880-6
Online ISBN: 978-1-4615-3700-7
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