Crystal structure, spectroscopy and theoretical studies of p-cyanobenzenosulfonamide and a Cu(II) complex

被引：12

作者：

Cami, G. E. ^{[4
]}

Chacon Villalba, M. E. ^{[1
]}

Colinas, P. ^{[2
]}

Echeverria, G. A. ^{[5
,6
,7
]}

Estiu, G. ^{[3
]}

Soria, D. B. ^{[1
]}

机构：

[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Buenos Aires, Argentina

[2] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, LADECOR, RA-1900 La Plata, Buenos Aires, Argentina

[3] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA

[4] Univ Nacl San Luis, Fac Quim Bioquim & Farm, Dept Quim, Area Quim Gen & Inorgan, RA-5700 San Luis, Argentina

[5] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Fis, CCT La Plata,CONICET,IFLP, RA-1900 La Plata, Buenos Aires, Argentina

[6] Univ Nacl La Plata, Fac Ingn, RA-1900 La Plata, Buenos Aires, Argentina

[7] Univ Nacl La Plata, LANADI, RA-1900 La Plata, Buenos Aires, Argentina

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1024卷

关键词：

p-Cyanobenzenosulfonamide; Cu(II) complex; Spectroscopic properties; X-ray structure; Density functional calculations; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; COPPER(II) COMPLEXES; SULFONAMIDES; CHEMISTRY; PATHWAYS; PROTEINS; DATABASE; MODELS; DNA;

D O I：

10.1016/j.molstruc.2012.05.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The results of the structural and electronic structure of p-cyanobenzenosulfonamide (L), and its copper(II) complex, Cu(L)(2)(NH3)(2) are reported. Both compounds have been prepared and their crystal structures determined. The sulfonamide crystallizes in the orthorhombic system, space group. Pnma and Z=4, whereas the complex crystallizes in the triclinic system, P-1 and Z=2. The coordination geometry of the copper(II) ion in the complex can be described as a distorted square planar with two N-sulfonamide and two NH3 in opposite vertices. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT). The experimental IR, Raman and UV-VIS spectra have been assigned on the basis of OFT calculations. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：110 / 116

页数：7

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