Melekhova, Anna A. published the artcileA novel family of homoleptic copper(I) complexes featuring disubstituted cyanamides: a combined synthetic, structural, and theoretical study, Category: amides-buliding-blocks, the publication is New Journal of Chemistry (2017), 41(23), 14557-14566, database is CAplus.
The homoleptic Cu(I) complexes [Cu(NCNRR’)4](BF4) (R/R’ = Me/Me 1, Et/Et 2, C5H10 3, C4H8O 4, C4H8 5, C3H6C6H4 6, CH2Ph/CH2Ph 7, Me/Ph 8) featuring disubstituted cyanamides were obtained in excellent (92-97%) yields by the reaction of [Cu(NCMe)4](BF4) and 4 equiv of NCNRR’. 1–8 Were characterized by at. absorption spectrometry (Cu%), high resolution ESI+-MS, molar conductivities, TG/DTA, and 1H, 13C{1H} NMR, FTIR spectroscopic techniques, and (1,3,4) by single-crystal x-ray diffraction. Results of DFT calculations and x-ray structure determinations reveal that equilibrium geometries of [Cu(NCMe)4]+ and [Cu(NCNMe2)4]+ in the gas phase are normal tetrahedral (Td) and significantly distorted, resp. Effects of crystal packing influence the values of the Cu-N-C angles in [Cu(NCNRR’)4]+, which points out to the noticeable contribution of the heterocumulene mesomeric form for the dialkylcyanamide Cu(I) complexes. The QTAIM and NBO analyses indicate that relatively weak Cu-N contacts (15-31 kcal mol-1) in both cases exhibit single bond character and clearly polarized toward the N atom (by 91-95%). The CDA shows that the {M} ← L σ-donation substantially prevails over the {M} → L π-back-donation in both [Cu(NCMe)4]+ and [Cu(NCNMe2)4]+. The orbital, charge, and vibrational frequency arguments as well as inspection of the FTIR data suggest that the electrophilic activation of the N=C group in homoleptic nitrile and dialkylcyanamide Cu(I) complexes is similar, and the different behavior of nitriles and cyanamides in the 1,3-dipolar cycloaddition of ketonitrones is mainly due to the difference in the at. charges.
New Journal of Chemistry published new progress about 2451-91-4. 2451-91-4 belongs to amides-buliding-blocks, auxiliary class Nitrile,Amine,Benzene, name is N,N-Dibenzylcyanamide, and the molecular formula is C15H14N2, Category: amides-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics