2013 |
Mendizabal, F; Salazar, R Theoretical Study on Electronic Spectra and Interaction in [Au-3]-L-[Au-3] (L = C6f6,Ag+) Complexes Artículo de revista Journal of Molecular Modeling, 19 (5), pp. 1973-1979, 2013, ISSN: 1610-2940. Resumen | Enlaces | BibTeX | Etiquetas: approximation, attraction, chemistry, dimers electronic energies, interaction, mercury, photophysics, secondary spectra @article{RN82, title = {Theoretical Study on Electronic Spectra and Interaction in [Au-3]-L-[Au-3] (L = C6f6,Ag+) Complexes}, author = { F. Mendizabal and R. Salazar}, url = {/brokenurl#<Go to ISI>://WOS:000318274700006}, doi = {10.1007/s00894-012-1570-5}, issn = {1610-2940}, year = {2013}, date = {2013-01-01}, journal = {Journal of Molecular Modeling}, volume = {19}, number = {5}, pages = {1973-1979}, abstract = {The electronic structure and spectroscopic properties of [Au-3(mu-C(OEt) = NC6H4CH3)(3)](n)-(C6F6)(m) and [Au-3(mu-C-2,N-3-bzim)(3)](n)-(Ag+)(m) were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au-3] cluster and L (C6F6, Ag+) was analyzed. Grimme's dispersion correction is used for those functionals. Weak pi-interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag+, an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra.}, keywords = {approximation, attraction, chemistry, dimers electronic energies, interaction, mercury, photophysics, secondary spectra}, pubstate = {published}, tppubtype = {article} } The electronic structure and spectroscopic properties of [Au-3(mu-C(OEt) = NC6H4CH3)(3)](n)-(C6F6)(m) and [Au-3(mu-C-2,N-3-bzim)(3)](n)-(Ag+)(m) were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au-3] cluster and L (C6F6, Ag+) was analyzed. Grimme's dispersion correction is used for those functionals. Weak pi-interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag+, an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra. |
2013 |
Theoretical Study on Electronic Spectra and Interaction in [Au-3]-L-[Au-3] (L = C6f6,Ag+) Complexes Artículo de revista Journal of Molecular Modeling, 19 (5), pp. 1973-1979, 2013, ISSN: 1610-2940. |