Theoretical study of electronic spectra of [Pt₃(μ‐CO)₃(CO)₃] (n = 3–5) complexes

Abstract

ABSTRACT:The platinum-platinum attraction and the spectroscopic properties of [Pt 3 (-CO) 3 (CO) 3 ] n Ϫ2 (n ϭ 3-5) were studied at the PBE level. Theoretical calculations are in agreement with experimental geometries. The absorption spectra of these platinum complexes were calculated by the single excitation time-dependent (TD) density functional method. All complexes showed MLCT transitions interrelated with the intertriangular complexes. The values obtained at the PBE level are in agreement with the experimental color range.

UV−Visible Absorption Spectra of Small Platinum Carbonyl Complexes and Particles: A Density Functional Theory Study

“…(7) The present PBE result (first band at 580 nm) is very different from the RI-PBE result of ref (520 nm). This difference can be attributed to the C 2 v constraint of the geometry optimization, but more plausibly to the RI-PBE approximation of ref .…”

“…This fact must be attributed to the DFT issue. Nevertheless, a Hartree−Fock and B3LYP investigation of the structures coupled with new experiments has been published, as well as, recently, a RI-PBE (RI: resolution of the identity) investigation of the excited states of the clusters with n = 3−5, but with discussion of the colors of the clusters only, not of the actual spectra . In Table we give the main geometrical parameters of the Chini cluster [Pt 3 (CO) 6 ] 2 2− , obtained with the three functionals PBE, B3LYP, and MPW1K.…”

“…Nevertheless, a Hartree-Fock and B3LYP investigation of the structures coupled with new experiments has been published, 32 as well as, recently, a RI-PBE (RI: resolution of the identity) investigation of the excited states of the clusters with n ) 3-5, but with discussion of the colors of the clusters only, not of the actual spectra. 33 In Table 5 discriminate the functionals: the intratriangle Pt-Pt distance, for which MPW1K is the better functional and the distance between the planes of the monomers, for which PBE is the best.…”

Electronic and Charge-Transport Properties of the Au3(CH3N═COCH3)3 Crystal: A Density Functional Theory Study

“…It was suggested that solvoluminescence involves energy storage that is facilitated by charge-carrier mobility along the gold chains . Despite significant interest in this system, only limited theoretical studies have been reported to date. , …”

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

“…[75] Mendizabal and coworkers studied the noncovalent interaction between several d 10 -d 10 macrocycles and arene fragments, denoting the nature of their formation. [56,[76][77][78][79][80][81][82] 2.4 | d 10 -d 10…”