Dimethyl 2-Iodobenzoylphosphonate, an Unusual Example of a Crystalline α-Ketophosphonate

Phosphine Oxides as Spectroscopic Halogen Bond Descriptors: IR and NMR Correlations with Interatomic Distances and Complexation Energy

“…For example, in [52,53], the crystal adducts of various phosphine oxides (Ph 2 (Me)P=O, Ph 3 PO) with strong halogen donors such as pentafluoroiodoebenzene C 6 F 5 I and 1,4-diaryl-5-iodotriazole are described. Finally, for a series of crystals containing molecules with P=O groups, the presence of short X···O contacts (X = Cl, Br, I), which can be interpreted as halogen bonds, has been established with the help of X-ray analysis and quantum-chemical calculations [54][55][56][57][58][59][60][61]. Many other examples of XBs with phosphine oxides and related compounds can be found in CCDC data, which allowed us to perform an extensive database search and analyze the distributions of geometric parameters, as described in Section 4.…”

Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate

“…1) is unusual in that it forms well-ordered crystals that clearly show short iodine-oxygen interactions in which both the iodine and the oxygen are in their normal oxidation states. 1 The cooperative effects that stabilize this interaction have been studied using hybrid quantum mechanical molecular mechanical (QM/MM) calculations that employ a new approach to polarizing the molecular mechanics component.…”