Theoretical study of {au3(ch3nacoch3) 3}n.{2,4,7-trinitro-9-?uorenone} (n = 1,2) complexes

Abstract

The interaction between Au3(CH3NACOCH 3)3} and {2,4,7-trinitro-9- ?uorenone} and the electronic structure and spectroscopic properties of {Au3 (CH3N= COCH3)3}n{2,4,7-trinitro-9-?uorenone} (n = 1,2) are studied at the HF, MP2, and PBE levels. Secondary =-interactions (Au-?uorenone) were found to be the main contribution to short-range stability in the {Au 3 (CH3N=ACOCH3)3}n={2,4,7-trinitro- 9- ?uorenone} 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. © 2009 Wiley Periodicals, Inc.