Tetrel Bond Interactions Research Articles

Tuning tetrel bonds via cation–π interactions: an ab initio study on concerted interaction in M+–C6H5XH3–NCY complexes (M = Li, Na, K; X = Si, Ge; Y = H, F, OH)

ABSTRACTIn the present study, the M+–C6H5XH3–NCY (M = Li, Na, K; X = Si, Ge; Y = H, F, OH) complexes are investigated to find ways to enhance the X···N tetrel bond interactions. Cooperative effects are observed in complexes in which cation-π and tetrel bond interactions coexist. These effects are analysed in detail in terms of the energetic, geometric, charge-transfer and electron density properties of the complexes. The shortening of the tetrel bond distance in the ternary complexes is dependent on the strength of the cation-π interaction and it becomes larger in the order M = K < Na < Li. The cooperative energy ranges from −1.56 and −4.10 kcal/mol.

Tetrel bond cooperativity in open-chain (CH3CN)n and (CH3NC)n clusters (n = 2–7): An ab initio study

In this work, ab initio calculations are performed to characterize cooperative effects between tetrel bond interactions in linear (CH3CN)2–7 and (CH3NC)2–7 clusters. It is found that increasing the size of the clusters brings about an important reduction in the tetrel bond distances, with the effect being most significant in the central units. To shed more light on the cooperative phenomenon, molecular electrostatic potential and electron density analyses are performed. According to interaction energy decomposition analysis, cooperative effects enhance the covalency of C⋯N and C⋯C interactions.