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American Chemical Society, The Journal of Physical Chemistry A, 4(120), p. 648-656, 2016

DOI: 10.1021/acs.jpca.5b11876

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Cooperativity in Tetrel Bonds

Journal article published in 2016 by Marta Marin-Luna, Ibon Alkorta, José Elguero
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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