So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.da Silva, Victor Hugo Malamace; de Mesquita Carneiro, Jose Walkimar; da Costa, Leonardo Moreira; Ferreira, Glaucio Braga researched the compound: Trimethylphosphineoxide( cas:676-96-0 ).COA of Formula: C3H9OP.They published the article 《DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM》 about this compound( cas:676-96-0 ) in Journal of Molecular Modeling. Keywords: mercury cation monodentate ligand interaction NBO; DFT; Heavy metal depollution; Hg2+ cation; Interaction energy; Monodentate ligands. We’ll tell you more about this compound (cas:676-96-0).
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.
In some applications, this compound(676-96-0)COA of Formula: C3H9OP is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.
Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem