Poleshchuk, O. Kh. published the artcileHFI and DFT study of the bonding in complexes of halogen and interhalogen diatomics with Lewis base, Related Products of iodides-buliding-blocks, the publication is Journal of Molecular Structure: THEOCHEM (2006), 760(1-3), 175-182, database is CAplus.
We have analyzed by means of DFT calculations with use of the pseudo-potential the nuclear quadrupole coupling constants of a range of XY···B complexes (n aσ type in Mulliken notation) formed between diat. interhalogen mols. XY and Lewis bases B. The geometrical parameters, rotational and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave spectroscopy in the gas phase. An anal. of the quality of the calculations that employ the pseudo-potential and the expanded basis set for the halogen compounds was carried out. The ZORA model is shown to be a viable alternative to the computationally demanding BH and HLYP model for the calculation of halogen and nitrogen coupling constants in mols. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of iodine nuclear quadrupole coupling constants From electron partitioning analyses and Klopman’s approach it follows that for the ICl···B complexes the electrostatic bonding is predominant relative to covalent bonding.
Journal of Molecular Structure: THEOCHEM published new progress about 6443-90-9. 6443-90-9 belongs to iodides-buliding-blocks, auxiliary class Pyridines, name is Pyridine Iodochloride complex, and the molecular formula is C5H5ClIN, Related Products of iodides-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com