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Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/132877
Título

Cooperativity in Tetrel Bonds

AutorMarín-Luna, Marta; Alkorta, Ibon ; Elguero, José
Fecha de publicación2016
EditorAmerican Chemical Society
CitaciónThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 120: 648- 656 (2016)
ResumenA theoretical study of the cooperativity in linear chains of (HSiCN) and (HSiNC) complexes connected by tetrel bonds has been carried out by means of MP2 and CCSD(T) computational methods. In all cases, a favorable cooperativity is observed, especially in some of the largest linear chains of (HSiNC), where the effect is so large that the SiH group is almost equidistant to the two surrounding CN groups and it becomes planar. In addition, the combination of tetrel bonds with other weak interactions (halogen, chalcogen, pnicogen, triel, beryllium, lithium, and hydrogen bond) has been explored using ternary complexes, (HSiCN):XY and (HSiNC):XY. In all cases, positive cooperativity is obtained, especially in the (HSiNC):ClF and (HSiNC):SHF ternary complexes, where, respectively, halogen and chalcogen shared complexes are formed.
Versión del editorhttp://dx.doi.org/10.1021/acs.jpca.5b11876
URIhttp://hdl.handle.net/10261/132877
DOI10.1021/acs.jpca.5b11876
Identificadoresdoi: 10.1021/acs.jpca.5b11876
issn: 1089-5639
e-issn: 1520-5215
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