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Theoretical study of the closed-shell d(10)-d(10) Au(I)-Cu(I) attraction in complexes in extended unsupported chains
(Elsevier, 2011-04)
Model compounds are used to study the metallophilic attraction between gold and copper atoms. Ab initio calculations on dimers and tetramers in different distributions of the simplified units are analyzed. An attraction ...
Theoretical study of the aggregation of d10-s2 Au(I)-Tl(I) complexes in extended unsupported chains
(2008)
Model compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is ...
Theoretical study of the interaction d10-s2 between Pt(0) and metals on the [Pt(PH3)3M] complexes (M = Hg(0), Au(-I))
(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 ...
Theoretical study of the interaction d(10)-s(2) between Pt(0) and metals on the [Pt(PH3)(3)M] complexes (M = Hg(0), Au(-I))
(ELSEVIER SCIENCE BV, 2007-02-18)
We studied the attraction between [Pt(PH3)(3)] and the metals (Hg(0) and Au(-I)) in the hypothetical [Pt(PH3)(3)M] isoelectronic complexes using ab initio methodology. We found that the changes around the equilibrium ...
Complexes self-associate by hydrogen bonding and metallophilic attraction: Theoretical study
(JOHN WILEY, 2006-03-15)
Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH3Cl)(2)], [(AuNH(CH3)(2)Cl)(2)], [{Au-2(mu-SH)(PH2O)(PH2OH}(2)], [(CuNH3Cl)(2)], and [{Cu(NH3)Cl}(4)] at the Hartree-Fock (HF) and ...
Theoretical study of the closed-shell d10-d10 Au(I)-Cu(I) attraction in complexes in extended unsupported chains
(Elsevier B.V., 2011)
Model compounds are used to study the metallophilic attraction between gold and copper atoms. Ab initio calculations on dimers and tetramers in different distributions of the simplified units are analyzed. An attraction ...
Electronic and optical properties of [Au(CH3CSS)](4)cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
Basicity of bisperhalophenyl aurates toward closed-shell metal ions: Metallophilicity and additional interactions
(2011)
The interaction of bisperhalophenyl aurates [AuR2]- (R = C6F5, C6F3Cl2, and C6Cl5) with the closed-shell Ag+, Cu+, and Tl+ ions has been studied theoretically and compared with the experimentally known X-ray diffraction ...
Theoretical study of complexes of the type [Pt3(M-L) 3(L')3]-X (L=CO, SO2,CNH; L'=PH 3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))
(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 ...
Structural, electronic and magnetic properties of copper(I) cubic clusters
(Elsevier Ltd, 2020-11-02)
We report the molecular and electronic structure, and the calculated electronic excitation energies, using the time dependent density functional methodologies (TD-DFT), and the induced magnetic field (Bi) of a series of ...