Browsing by Author "06de3b9b-c7fd-4578-a5e7-73d408163835"
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Mendizábal Emaldía, Fernando; Donoso, Daniela; Salazar, Richard (Sociedad Chilena de Quimica, 2013)The interaction between the [Pt3(μ-L)3(L') 3] cluster (L = CO, SO2, CNH; L' = PH3, CNH) and a series of fragments X (Tl+, Hg(0), AuPH3+, CuPH 3+ and AgPH3+) was studied using ab initio methodology. The calculations suggest ...
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Theoretical study of the interaction between Pt(0) and MPH3+ fragments in complexes of the [Pt3 ... Donoso, Daniela; Mendizábal Emaldía, Fernando (2011)Ab initio calculations suggest that a series of complexes of the [Pt3(μ-CO)3(PH3)3]-MPH3+ type (M = Cu, Au, Ag) are stable. We have studied these complexes at the HF, MP2, B3LYP, and PBE levels of theory. The magnitude of ...
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Mendizábal Emaldía, Fernando; Donoso, Daniela; Olea Azar, Claudio; Mera Adasme, Raúl (2007)We studied the attraction between [Pt(PH3)3] and the metals (Hg(0) and Au(-I)) in the hypothetical [Pt(PH3)3M] isoelectronic complexes using ab initio methodology. We found that the changes around the equilibrium distance ...
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Mendizábal Emaldía, Fernando; Donoso, Daniela; Burgos, Darwin (2011)Ab initio calculations suggest that a series of clusters of the [Pt 3(μ-L)3(L′)3(μ3-H] + type (L = CO, SO2, CNH; L′ = PH3, CNH) are stable. We have studied these clusters at the HF, MP2, B3LYP, PBE and TPSS theory levels. ...
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Donoso, Daniela; Mendizábal Emaldía, Fernando (2010)The attraction between [C2H4]2 and [C 2H2]2,3 and Tl(I) in the hypothetical [Tl(C2H4)2]+ and [Tl(C 2H2)n]+ (n = 2,3) complexes was studied using ab initio methods. It was found that the changes around the equilibrium C-Tl ...