Theoretical study of {au_3(ch_3nacoch_3) _3}n.{2,4,7-trinitro-9-Aufluorenone} (n = 1,2) complexes

摘要

The interaction between Au_3(CH_3NACOCH _3)_3} and {2,4,7-trinitro-9- Aufluorenone} and the electronic structure and spectroscopic properties of {Au_3 (CH_3N= COCH_3)_3}n{2,4,7-trinitro-9-Aufluorenone} (n = 1,2) are studied at the HF, MP2, and PBE levels. Secondary =-interactions (Au-aufluorenone) were found to be the main contribution to short-range stability in the {Au _3 (CH_3N=ACOCH_3)_3}n={2,4,7-trinitro- 9- Aufluorenone} complex. At the MP2 and PBE levels, Au-C equilibrium distances of 292.3 and 304.0 pm and interaction energies of 105.3 and 24.9 kJ/mol were found, respectively. The absorption spectra of these complexes were calculated by the single excitation time-dependent method at the PBE level. The theoretical values obtained are in agreement with the experimental range.