Electric Literature of C3H9OP. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Trimethylphosphineoxide, is researched, Molecular C3H9OP, CAS is 676-96-0, about DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM. Author is da Silva, Victor Hugo Malamace; de Mesquita Carneiro, Jose Walkimar; da Costa, Leonardo Moreira; Ferreira, Glaucio Braga.
We report thermodn., geometric, and electronic parameters for the interaction between neutral ligands and the [Hg(H2O)]2+ dication, using the B3LYP/6-311+G(d,p) approach. Gibbs free energies for the interaction were employed to rank the affinity order of the several neutral ligands. To identify the parameters that characterize the affinity between the two fragments, the metal-ligand interaction was analyzed according to the EDA, NBO, and QTAIM decomposition schemes. The phosphine oxide showed the highest affinity for the Hg(H2O)2+ dication, mainly due to the P=O bond polarization. Ligands containing the sulfur atom, characterized by a high covalent component for the metal-ligand interaction, are the following in the interaction order. According to the Gibbs free energy for substitution of one water mol. in the [Hg(H2O)2]2+ complex, the sequence for the affinity order is: phosphine oxide > thioketone > thioester > lactam > amide > amine > carboxylic acid > thiophene > ketone > ester > thiol > thiocyanate > ammonia > disulfide > aldehyde > ether > haloydrin > alc. > enol > azide.
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem