Yannacone, Seth; Oliveira, Vytor; Verma, Niraj; Kraka, Elfi published the artcile< A continuum from halogen bonds to covalent bonds: where do λ3 iodanes fit?>, Product Details of C9H10FIO, the main research area is iodane halogen bond order atomic charge substituent effect.
The intrinsic bonding nature of λ3-iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding. D. functional theory with an augmented Dunning valence triple zeta basis set (ωB97X-D/aug-cc-pVTZ) coupled with vibrational spectroscopy was utilized to study a diverse set of 34 hypervalent iodine compounds This level of theory was rationalized by comparing computational and exptl. data for a small set of closely-related and well-studied iodine mols. and by a comparison with CCSD(T)/aug-cc-pVTZ results for a subset of the investigated iodine compounds Axial bonds in λ3 -iodanes fit between the three-center four-electron bond, as observed for the trihalide species IF-2 and the covalent FI mol. The equatorial bonds in λ3 -iodanes are of a covalent nature. We explored how the equatorial ligand and axial substituents affect the chem. properties of λ3 -iodanes by analyzing natural bond orbital charges, local vibrational modes, the covalent/electrostatic character, and the three-center four-electron bonding character. In summary, our results show for the first time that there is a smooth transition between halogen bonding → 3c-4e bonding in trihalides → 3c-4e bonding in hypervalent iodine compounds → covalent bonding, opening a manifold of new avenues for the design of hypervalent iodine compounds with specific properties.
Inorganics published new progress about Atomic charge. 1391728-13-4 belongs to class iodides-buliding-blocks, and the molecular formula is C9H10FIO, Product Details of C9H10FIO.
Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com