American Chemical Society, The Journal of Physical Chemistry A, 4(120), p. 648-656, 2016
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A 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. ; This work was carried out with financial support from the Ministerio de Economía y Competitividad (Project No. CTQ201235513-C0202) and Comunidad Autónoma de Madrid (S2013/MIT2841, Fotocarbon). Thanks are also given to the CTI (CSIC) for its continued computational support. This work is dedicated to our good friend and colleague, Prof. Janet E. Del Bene ; Peer Reviewed