Structures and Spectral Study of Two Binuclear Cd(II) Complexes Based on 4-Nitro-1,2-Benzenedicarboxylic Acid

详细

Two new 4-nitro-1,2-benzenedicarboxylate-bridged Cd(II) coordination polymers Cd(phen)(NPTA) 1 and Cd(im)₂(NPTA)·H₂O 2 (H₂NPTA = 4-nitro-1,2-benzenedicarboxylic acid, phen = 1,10-phenanthroline, im = iminazole) are synthesized. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations are carried out to study the vibrational frequencies and electronic properties. The results are in compliance with the experimentally obtained structural and spectral data.