2011 |
Lopez-De-Luzuriaga, J M; Monge, M; Olmos, M E; Rodriguez-Castillo, M; Laguna, A; Mendizabal, F Basicity of Bisperhalophenyl Aurates toward Closed-Shell Metal Ions: Metallophilicity and Additional Interactions Artículo de revista Theoretical Chemistry Accounts, 129 (3-5), pp. 593-602, 2011, ISSN: 1432-881x. Resumen | Enlaces | BibTeX | Etiquetas: au, chemistry, complexes copper, gold, interactions, metal-metal silver, thallium, theoretical @article{RN6c, title = {Basicity of Bisperhalophenyl Aurates toward Closed-Shell Metal Ions: Metallophilicity and Additional Interactions}, author = { J.M. Lopez-De-Luzuriaga and M. Monge and M.E. Olmos and M. Rodriguez-Castillo and A. Laguna and F. Mendizabal}, url = {/brokenurl#<Go to ISI>://WOS:000290572300031}, doi = {10.1007/s00214-011-0902-3}, issn = {1432-881x}, year = {2011}, date = {2011-01-01}, journal = {Theoretical Chemistry Accounts}, volume = {129}, number = {3-5}, pages = {593-602}, abstract = {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 crystal structures. Initially, the aurates have been fully optimized at MP2 level of theory in a D (2h) symmetry. The analysis of the basicity of the three aurates [AuR2](-) (R = C6F5, C6F3Cl2 and C6Cl5) against Ag+ ions in a C (2v) symmetry has been calculated in point-by-point bsse-corrected interaction energy analysis at HF and MP2 levels of theory. Taking into account the experimental observation of additional interactions between the heterometals and C (ipso) atoms at the perhalophenyl rings or halogen atoms at the ortho position of the perhalophenyl rings, dinuclear models of the type [AuR2](-)center dot center dot center dot Ag+ (R = C6Cl5, and C6F5); [AuR2](-)center dot center dot center dot Cu+ (R = C6F5, and C6Cl5) and [AuR2](-)center dot center dot center dot Tl+ (R = C6F5, and C6Cl5) with a C (2v) , C (2) , and C (s) symmetries have been optimized at DFT-B3LYP level. The interaction energies have been computed through bsse-corrected single point HF and MP2 calculations. The energy stabilization provided and the heterometal preference have been analyzed and compared with the experimental results.}, keywords = {au, chemistry, complexes copper, gold, interactions, metal-metal silver, thallium, theoretical}, pubstate = {published}, tppubtype = {article} } 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 crystal structures. Initially, the aurates have been fully optimized at MP2 level of theory in a D (2h) symmetry. The analysis of the basicity of the three aurates [AuR2](-) (R = C6F5, C6F3Cl2 and C6Cl5) against Ag+ ions in a C (2v) symmetry has been calculated in point-by-point bsse-corrected interaction energy analysis at HF and MP2 levels of theory. Taking into account the experimental observation of additional interactions between the heterometals and C (ipso) atoms at the perhalophenyl rings or halogen atoms at the ortho position of the perhalophenyl rings, dinuclear models of the type [AuR2](-)center dot center dot center dot Ag+ (R = C6Cl5, and C6F5); [AuR2](-)center dot center dot center dot Cu+ (R = C6F5, and C6Cl5) and [AuR2](-)center dot center dot center dot Tl+ (R = C6F5, and C6Cl5) with a C (2v) , C (2) , and C (s) symmetries have been optimized at DFT-B3LYP level. The interaction energies have been computed through bsse-corrected single point HF and MP2 calculations. The energy stabilization provided and the heterometal preference have been analyzed and compared with the experimental results. |
2011 |
Basicity of Bisperhalophenyl Aurates toward Closed-Shell Metal Ions: Metallophilicity and Additional Interactions Artículo de revista Theoretical Chemistry Accounts, 129 (3-5), pp. 593-602, 2011, ISSN: 1432-881x. |