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Title: Density Functional Theory Calculations on Monocyclopentadienylnitrilecobalt Complexes Concerning Their Second-order Nonlinear Optical Properties
Authors: Mendes, Paulo J.
Ramalho, J. P. Prates
Candeias, A.J.E.
Keywords: Density functional theory
Non-linear optics
Issue Date: 2005
Publisher: Elsevier
Citation: Journal of Molecular Structure: Theochem 729 (2005) 109-113
Abstract: Density functional theory calculations were performed to determine first static hyperpolarizabilities (β) of model complexes [CoCp(H2PCH2CH2PH2)(p-NCC6H4R)]2+. The results show that these complexes have low hyperpolarizabilities which are due to weak electronic coupling between the organometallic fragment and the nitrile ligands. It was shown that in these complexes the electronic excitation responsible for second-order non-linear optical response is a ligand to metal charge transfer. The results also show the inverse relationship between the first hyperpolarizability and the corresponding electronic transfer energy gaps.
Type: article
Appears in Collections:QUI - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica
CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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