Anil Kumar, G. N.’s team published research in ChemistrySelect in 7 | CAS: 145343-76-6

ChemistrySelect published new progress about 145343-76-6. 145343-76-6 belongs to iodides-buliding-blocks, auxiliary class Chloride,Iodide,Carboxylic acid,Benzene, name is 2-Chloro-4-iodobenzoic acid, and the molecular formula is C7H4ClIO2, Application In Synthesis of 145343-76-6.

Anil Kumar, G. N. published the artcileQuantitative Investigation of Halogen and Hydrogen Bonding in 2-Chloro, 4-X-Benzoic Acids, Application In Synthesis of 145343-76-6, the publication is ChemistrySelect (2022), 7(3), e202104338, database is CAplus.

The crystal structure, Hirshfeldsurface anal., topol. anal. of the electron d. and total interaction energies of four compounds, 2-Chloro, 4-X-Benzoic Acids (where X=I, Br, Cl and F) have been analyzed. The packing similarity was evaluated in all compounds using the XPac anal. The qual. information about intermol. interactions is derived from the crystal structure and Hirshfeld surface analyses whereas quant. information are determined by the QTAIM anal. as well as total interaction energies from CrystalExplorer. The topol. properties are estimated for all compounds in both crystal geometry and gas phase using TOPOND and AIMALL, resp. The carboxylic acid O-H···O HB dimers, C-H···O HBs and Cπ···Cπ aromatic stacking interactions are found to be common interactions in all compounds The topol. properties and bond paths demonstrate them as non-covalent stabilizing interactions in the crystalline state. The hierarchy of interactions concerning their strength is observed in the following order such that O-H···O HB dimers>Cπ···Cπ aromatic stacking interactions>C-H···O HBs>Type II X···Cl interactions and C-H···Cl HBs>Type I homo-halogen X···X interactions in all compounds Addnl., the strength of Type I homo-halogen X···X interactions vary in the order: I···I>Br···Br>Cl···Cl>F···F. The hierarchy of interactions is further supported by mol. electrostatic potential surfaces associated with both pos. and neg. potential regions.

ChemistrySelect published new progress about 145343-76-6. 145343-76-6 belongs to iodides-buliding-blocks, auxiliary class Chloride,Iodide,Carboxylic acid,Benzene, name is 2-Chloro-4-iodobenzoic acid, and the molecular formula is C7H4ClIO2, Application In Synthesis of 145343-76-6.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com