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Tuning the Nucleophilicity and Electrophilicity of Group 10 Elements through Substituent Effects: A DFT Study.

ABSTRACT: In this study, a series of electron donor (-NH₂, -NMe₂ and -^tBu) and electron-withdrawing substituents (-F, -CN and -NO₂) were used to tune the nucleophilicity or electrophilicity of a series of square planar Ni²⁺, Pd²⁺ and Pt²⁺ malonate coordination complexes towards a pentafluoroiodobenzene and a pyridine molecule. In addition, Bader's theory of atoms in molecules (AIM), noncovalent interaction plot (NCIplot), molecular electrostatic potential (MEP) surface and natural bond orbital (NBO) analyses at the PBE0-D3/def2-TZVP level of theory were carried out to characterize and discriminate the role of the metal atom in the noncovalent complexes studied herein. We hope that the results reported herein may serve to expand the current knowledge regarding these metals in the fields of crystal engineering and supramolecular chemistry.

SUBMITTER: Burguera S

PROVIDER: S-EPMC10648789 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Tuning the Nucleophilicity and Electrophilicity of Group 10 Elements through Substituent Effects: A DFT Study.

Burguera Sergi S Bauzá Antonio A Frontera Antonio A

International journal of molecular sciences 20231026 21

In this study, a series of electron donor (-NH2, -NMe2 and -tBu) and electron-withdrawing substituents (-F, -CN and -NO2) were used to tune the nucleophilicity or electrophilicity of a series of square planar Ni2+, Pd2+ and Pt2+ malonate coordination complexes towards a pentafluoroiodobenzene and a pyridine molecule. In addition, Bader's theory of atoms in molecules (AIM), noncovalent interaction plot (NCIplot), molecul ...[more]

PMID: 37958580

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