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.
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ABSTRACT: 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
SUBMITTER: Wang X
PROVIDER: S-EPMC11013632 | biostudies-literature | 2024 Apr
REPOSITORIES: biostudies-literature
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