Theoretical study of {Au3(CH3NCOCH3)3}n·{2,4,7‐trinitro‐9‐fluorenone} (n = 1,2) complexes

The interaction between {Au₃(CH₃N?COCH₃)₃} and {2,4,7‐trinitro‐9‐fluorenone} and the electronic structure and spectroscopic properties of {Au₃(CH₃N = COCH₃)₃}_n·{2,4,7‐trinitro‐9‐fluorenone} (n = 1,2) are studied at the HF, MP2, and PBE levels. Secondary π‐interactions (Au‐fluorenone) were found to be the main contribution to short‐range stability in the {Au₃(CH₃N?COCH₃)₃}_n·{2,4,7‐trinitro‐9‐fluorenone} 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. Int J Quantum Chem, 2010