Tuning tetrel bonds via cation–π interactions: an <i>ab initio</i> study on concerted interaction in M<sup>+</sup>–C<sub>6</sub>H<sub>5</sub>XH<sub>3</sub>–NCY complexes (M = Li, Na, K; X = Si, Ge; Y = H, F, OH) Mehdi D. Esrafili Fariba Mohammadian-Sabet 10.6084/m9.figshare.1568610.v1 https://tandf.figshare.com/articles/journal_contribution/Tuning_tetrel_bonds_via_cation_interactions_an_i_ab_initio_i_study_on_concerted_interaction_in_M_sup_sup_8211_C_sub_6_sub_H_sub_5_sub_XH_sub_3_sub_8211_NCY_complexes_M_Li_Na_K_X_Si_Ge_Y_H_F_OH_/1568610 <div><p>ABSTRACT</p><p>In the present study, the M<sup>+</sup>–C<sub>6</sub>H<sub>5</sub>XH<sub>3</sub>–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.</p></div> 2015-10-01 00:00:00 na li cation energy ranges lt si ternary complexes oh ge order M tetrel bond distance Cooperative effects electron density properties ab initio study Tuning tetrel bonds tetrel bond interactions