DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects

Density functional theory (DFT) calculations were employed to investigate the second-order nonlinear optical (SONLO) properties of η5-monocyclopentadienylruthenium(II) thiophene acetylide complexes. From molecular structure, electronic states, and optical absorption spectra, we have studied the effe...

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Bibliographic Details
Main Author: Mendes, Paulo J. (author)
Other Authors: Ramalho, J.P. Prates (author), Carvalho, A.J. Palace (author)
Format: article
Language:eng
Published: 2012
Subjects:
TD-DFT
Quadratic hyperpolarizability
Ruthenium acetylide complexes
Solvent effects
Online Access:http://hdl.handle.net/10174/5340
Country:Portugal
Oai:oai:dspace.uevora.pt:10174/5340

Internet

http://hdl.handle.net/10174/5340

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