TY - JOUR
T1 - Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3N{double bond, long}COCH3)3] cluster
AU - Muñoz-Castro, A.
AU - Mac-Leod Carey, D.
AU - Arratia-Pérez, R.
N1 - Funding Information:
The authors thanks the financial support of FONDECYT Grants 1070345, Apoyo de Tesis Doctoral Grants No. 23070215, UNAB-DI-02-09/R, UNAB-DI-09-09/I, PROJECT MILLENNIUM No. P07-006–F; Beca Doctoral CONICYT; Beca Doctoral UNAB.
PY - 2009/6/4
Y1 - 2009/6/4
N2 - All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3N{double bond, long}COCH3)3] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d10 and 6s0 valence shell of the gold(I) atoms. The [Au(I)]3 core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3N{double bond, long}COCH3)3] cluster exhibit antiaromatic character.
AB - All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3N{double bond, long}COCH3)3] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d10 and 6s0 valence shell of the gold(I) atoms. The [Au(I)]3 core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3N{double bond, long}COCH3)3] cluster exhibit antiaromatic character.
UR - http://www.scopus.com/inward/record.url?scp=65749084704&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2009.04.068
DO - 10.1016/j.cplett.2009.04.068
M3 - Article
AN - SCOPUS:65749084704
SN - 0009-2614
VL - 474
SP - 290
EP - 293
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -