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A Combined Experimental and Theoretical Study to Explore the Importance of σ‐Hole Carbon Bonding Interactions in Stabilizing Molecular Assemblies
Author(s) -
Roy Sourav,
Drew Michael G. B.,
Bauzá Antonio,
Frontera Antonio,
Chattopadhyay Shouvik
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201702123
Subject(s) - schiff base , nickel , chemistry , supramolecular chemistry , diamine , crystallography , solid state , carbon fibers , cadmium , crystal structure , stereochemistry , polymer chemistry , materials science , organic chemistry , composite number , composite material
Two new hetero‐dinuclear nickel(II)/cadmium(II) complexes, [(DMF) 1.78 (DMSO) 0.22 NiL 1 Cd(Cl)(NCS)] ( 1 ) and [(DMF)(H 2 O)NiL 2 CdCl 2 ]⋅DMF ( 2 ) with compartmental Schiff bases, H 2 L 1 =N,N′‐bis(3‐ethoxysalicylidene)‐2,2‐dimethylpropane‐1,3‐diamine and H 2 L 2 = N,N′‐bis(5‐bromo‐3‐methoxysalicylidene)‐2,2‐dimethylpropane‐1,3‐diamine, have been prepared and characterized by single crystal X‐ray diffraction analysis. In each complex, nickel(II) and cadmium(II) are placed in the N 2 O 2 and O 2 O 2 ' compartments of the Schiff base respectively. Both complexes form interesting supramolecular assemblies in the solid state. Energy associated with conventional C−H⋅⋅⋅π interaction in complex 1 and unconventional σ‐hole carbon bonding interaction in complex 2 in the solid state of these complexes are estimated by DFT calculation and characterized by Natural Bond Orbital analysis and molecular electrostatic potential surface analysis as well.