Premium
Experimental and Theoretical AIM and NCI Index Study of Substituted Arene Tricarbonyl Complexes of Chromium(0)
Author(s) -
Fukin Georgy K.,
Cherkasov Anton V.,
Yu. Zarovkitalia,
Artemov Alexander N.
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201601100
Subject(s) - chromium , oxazolidine , electron delocalization , chemistry , molecule , crystallography , delocalized electron , density functional theory , non covalent interactions , ligand (biochemistry) , computational chemistry , metal , electron density , stereochemistry , electron , organic chemistry , physics , hydrogen bond , biochemistry , receptor , quantum mechanics
The molecular structure and charge density distribution in the crystals of (η 6 ‐2,3‐phenyl‐1,2‐oxazolidine‐5‐carbonitrile)‐ tricarbonyl‐chromium ( 1 ) and (η 6 ‐2‐t‐Butyl‐3‐phenyl‐1,2‐ oxazolidine‐5‐carbonitrile)‐tricarbonyl‐chromium ( 2 ) derived from the high‐resolution single crystal X‐ray diffraction data at 100 K is reported together with DFT calculations of these molecules. The noncovalent interaction (NCI) index was tested for evaluation of the hapticity of arene ligands in 1 and 2 . In contrast to AIM (the quantum theory of atoms in molecules) bond‐path analysis the NCI index adequately describes electronic aspects of the Cr‐arene interactions. These results are in agreement with analysis data of source function (SF) and delocalization index (DI). Thus the NCI index along with the SF and DI can be applied for investigation of metal‐ligand interactions which are characterized by very flat change of electron density.