Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10521
Title: Structure Dependence of Hyperpolarizability in Octopolar Molecules
Authors: Cardoso, C. 
Abreu, P. E. 
Nogueira, F. 
Issue Date: 14-Apr-2009
Publisher: American Chemical Society
Citation: Journal of Chemical Theory and Computation. 5:4 (2009) 850-858
Abstract: Recent Hyper Rayleigh Scattering measurements report a significant increase of second-order hyperpolarizability upon introduction of positive charges at the pyridyl end groups in trispyridyl octopolar chromophores. We calculated the geometries, linear response, and first-order hyperpolarizabilities of a series of six trispyridyl molecules both in the neutral and protonated forms. The calculations were performed with ab initio and semiempirical methods. The results are in good agreement with the experimental values and a correlation between the first hyperpolarizability and two structural properties, the N−C bond elongation and the C−C bond length alternation, Δr was established. To test these effects we computed the hyperpolarizability for several constrained geometries and confirmed the importance of planarity on the hyperpolarizability values. However the Δr values alone seem to have little influence both on the hyperpolarizability and on the gap values. Replacing the triple C≡C bond by a double C=C bond in the conjugation bridge has no significant effect due to the strong hyperpolarizability dependence on the pyridyl-benzene dihedral angle.
URI: http://hdl.handle.net/10316/10521
ISSN: 1549-9618
DOI: 10.1021/ct800464t
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais

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