Synthesis, thermogravimetric, spectroscopic and theoretical characterization

G. CAMÍ ; E. CHACÓN VILLALBA; Y. DI SANTI; P. COLINAS; G. ESTIU ; D.B. SORIA

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2011 vol. 995 p. 72 - 77

0022-2860

a b s t r a c t4-Chloro-2-nitrobenzenesulfonamide (ClNbsa) was purified and characterized. A new copper(II) complex,[Cu(ClNbsa)2(NH3)2], has been prepared using the sulfonamide as ligand. The thermal behavior of both,the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differentialthermal analysis (DT), and the electronic characteristics analyzed by UV–VIS, FTIR, Raman and 1H NMRspectroscopies. The experimental IR, Raman and UV–VIS spectra have been assigned on the basis ofDFT calculations at the B3LYP level of theory using the standard (6-31 + G⁄⁄) basis set. The geometrieshave been fully optimized in vacuum and in modeled dimethylsulfoxide (DMSO) solvent, using for thelatter a continuum solvation model that reproduced the experimental conditions of the UV–VIS spectroscopy.The theoretical results converged to stable conformations for the free sulfonamide and for the complex,suggesting for the latter a distorted square planar geometry in both environments. 2011 Elsevier B.V. All rights reserved.