Formation of C60-SnI4 adducts. Insights of the role of σ-hole and tetrel-bonding in the strength and interaction nature from DFT calculations

Murcia, Ricardo A.; MacLeod‐Carey, Desmond; Hurtado, John; Muñoz-Castro, Álvaro

doi:10.1016/j.ica.2022.121277

Cited by 1 publication

(1 citation statement)

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“…The type of interaction can also be judged from the results of the EDA analysis. For example, for tetrel bonds formed by C60 and SnI4 [52] and triangular coinage metal complexes of (M3 = Cu, Ag, and Au) and C60 [53], the dispersion energy makes the largest contribution, followed by electrostatic energy, suggesting a van der Waals nature; however, for N-heterocyclic carbene(NHC)-M•••OEt2 complexes (M = Cu, Ag, Au) [54] and NHC-M pyrazine bond (M = Cu, Ag, Au) interactions [55], the contribution of electrostatic energy exceeds 60%, and orbital interaction is close to 30%; thus, these interactions show electrostatic character. In this paper, EDA results show that a van der Waals interaction is The results of the IRI analysis and the AIM analysis are consistent with each other, and the presence of two light green regions at the weak hydrogen bond positions in the C 5 H 4 BX system also indicates that the secondary effect is quite weak.…”

Section: Discussionmentioning

confidence: 99%

Triel Bonds between BH3/C5H4BX and M(MDA)2 (X = H, CN, F, CH3, NH2; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors

Wang,

Niu,

McDowell

et al. 2024

Molecules

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A systematic theoretical study was conducted on the triel bonds (TrB) within the BH3∙∙∙M(MDA)2 and C5H4BX∙∙∙M(MDA)2 (M = Ni, Pd, Pt, X = H, CN, F, CH3, NH2, MDA = enolated malondialdehyde) complexes, with BH3 and C5H4BX acting as the electron acceptors and the square-coordinated M(MDA)2 acting as the electron donor. The interaction energies of these systems range between −4.71 and −33.18 kcal/mol. The larger the transition metal center M, the greater the enhancement of the TrB, with σ–hole TrBs found to be stronger than π–hole TrBs. In the σ–hole TrB complex, an electron-withdrawing substituent on the C opposite to the B atom enhances the TrB, while an electron-donating substituent has little effect on the strength of TrB in the Pd and Pt complexes but enhances the TrB in the Ni-containing complexes. The van der Waals interaction plays an important role in stabilizing these binary systems, and its contribution diminishes with increasing M size. The orbital effect within these systems is largely due to charge transfer from the dz2 orbital of M into the empty pz orbital of B.

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