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Halogen Bonds Involved in Copper(I) Complexes: A Study Based on the Electronic Charge Density
Author(s) -
Piltan Mohammad,
Farshadfar Kaveh,
Roe S. Mark
Publication year - 2017
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201700369
Subject(s) - chemistry , halogen , crystal engineering , halogen bond , non covalent interactions , charge density , valence (chemistry) , density functional theory , copper , crystal (programming language) , charge (physics) , charge density wave , natural bond orbital , computational chemistry , crystal structure , wave function , chemical physics , crystallography , molecule , atomic physics , condensed matter physics , supramolecular chemistry , hydrogen bond , quantum mechanics , organic chemistry , physics , alkyl , superconductivity , computer science , programming language
This communication describes the crystal structures of Cu I complexes and their topological analysis with an emphasis on the Laplacian of the electron density to investigate the characteristics of halogen bonding. To gain insight into the halogen bonds (XBs), we survey wavefunction and DFT methods. The different XBs, that is, Cl ··· Cl – , I ··· I – , Br ··· N 3 – , and I ··· SCN – , in the crystal packing of these compounds are categorized as a combination of a region of charge depletion and a region of charge concentration in the valence‐shell charge concentration or hole–lump interactions. The full quantum potential based lump–hole concept is more useful than the σ‐hole concept, in which the electrostatic portion of the potential is merely considered. Such a view of halogen bonding can rationalize the geometry around the XBs. The noncovalent interaction reduced density gradient (NCI‐RDG) approach was applied to the real‐space visualization and quantitative investigation of the XBs as well.