Literature DB >> 22940876

Theoretical study on electronic spectra and interaction in [Au3]-L-[Au 3] (L = C6F6,Ag+) complexes.

Fernando Mendizabal1, Richard Salazar.   

Abstract

The electronic structure and spectroscopic properties of [Au3(μ-C(OEt) = NC6H4CH3)3]n-(C6F6)m and [Au3(μ-C(2),N(3)-bzim)3]n-(Ag(+))m were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au3] cluster and L (C6F6, Ag(+)) was analyzed. Grimme's dispersion correction is used for those functionals. Weak π-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.

Entities:  

Year:  2012        PMID： 22940876     DOI： 10.1007/s00894-012-1570-5

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  14 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Crystal chemistry of the gold (I) trimer, Au(3)(NC(5)H(4))(3): formation of hourglass figures and self-association through aurophilic attraction.

Authors:  Akari Hayashi; Marilyn M Olmstead; Saeed Attar; Alan L Balch
Journal:  J Am Chem Soc       Date:  2002-05-22       Impact factor: 15.419

3.  Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

Authors:  Jianmin Tao; John P Perdew; Viktor N Staroverov; Gustavo E Scuseria
Journal:  Phys Rev Lett       Date:  2003-09-30       Impact factor: 9.161

4.  Comment on: "On the accuracy of DFT methods in reproducing ligand substitution energies for transition metal complexes in solution: the role of dispersive interactions" by H. Jacobsen and L. Cavallo.

Authors:  Stefan Grimme
Journal:  Chemphyschem       Date:  2012-03-20       Impact factor: 3.102

5.  Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions.

Authors:  Waldemar Hujo; Stefan Grimme
Journal:  J Chem Theory Comput       Date:  2011-10-25       Impact factor: 6.006

6.  Au32: a 24-carat golden fullerene.

Authors:  Mikael P Johansson; Dage Sundholm; Juha Vaara
Journal:  Angew Chem Int Ed Engl       Date:  2004-05-10       Impact factor: 15.336

7.  Metal effect on the supramolecular structure, photophysics, and acid-base character of trinuclear pyrazolato coinage metal complexes.

Authors:  Mohammad A Omary; Manal A Rawashdeh-Omary; M W Alexander Gonser; Oussama Elbjeirami; Tom Grimes; Thomas R Cundari; Himashinie V K Diyabalanage; Chammi S Palehepitiya Gamage; H V Rasika Dias
Journal:  Inorg Chem       Date:  2005-11-14       Impact factor: 5.165

8.  Luminescent Chains Formed from Neutral, Triangular Gold Complexes Sandwiching TlI and AgI. Structures of {Ag([Au(μ-C2,N3-bzim)]3)2}BF4·CH2Cl2, {Tl([Au(μ-C2,N3-bzim)]3)2}PF6·0.5THF (bzim = 1-Benzylimidazolate), and {Tl([Au(μ-C(OEt)═NC6H4CH3)]3)2}PF6·THF, with MAu6 (M = Ag+, Tl+) Cluster Cores.

Authors:  Alfredo Burini; Rita Bravi; John P Fackler; Rossana Galassi; Tiffany A Grant; Mohammad A Omary; Bianca R Pietroni; Richard J Staples
Journal:  Inorg Chem       Date:  2000-07-24       Impact factor: 5.165

9.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Authors:  Stefan Grimme; Jens Antony; Stephan Ehrlich; Helge Krieg
Journal:  J Chem Phys       Date:  2010-04-21       Impact factor: 3.488

10.  Synthesis, structure, and photophysical studies of luminescent two- and three-dimensional gold-thallium supramolecular arrays.

Authors:  Eduardo J Fernández; Peter G Jones; Antonio Laguna; José M López-De-Luzuriaga; Miguel Monge; Javier Pérez; M Elena Olmos
Journal:  Inorg Chem       Date:  2002-03-11       Impact factor: 5.165
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