Artículo de revista
Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M=Cu, Ag, Au ;R=-H, -Me, -Ph)
Fecha
2012Registro en:
Journal of Molecular Modeling, Volumen 18, Issue 5, 2018, Pages 2021-2029
16102940
09485023
10.1007/s00894-011-1213-2
Autor
Burgos, Darwin
Olea Azar, Claudio
Mendizábal Emaldía, Fernando
Institución
Resumen
Reactivity prediction in the series of MPR 3 + fragments (M=Au, Ag, Cu; R=-H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local descriptors based on conceptual DFT such as hardness, Fukui function and electrophilicity index. For all methods and fragments, we have found an equal trend in reactivity using both the global and local electrophilicity index: QR-AuPR 3 + >CuPR 3 +≈AgPR 3 +>NR-AuPR 3 +. It is also found that the electrophilicity power decreases as the volume of R increases. © Springer-Verlag 2011.