Crystal packing of a zinc(II)-azide complex with a N,N,S-tridentate thiosemicarbazone ligand: An experimental and computational study

Author(s)

dos Santos, Sinara F. F. ^{[1, 2]} ; Oliveira, Aline A. ^[3] ; Santos, Genisson R. ^[1] ; Mahmoudi, Ghodrat ^[4] ; Afkhami, Farhad A. ^[5] ; Santiago, Patricia S. ^[6] ; Viana, Rommel B. ^{[1, 7]} ; da Silva, Alberico B. F. ^[1] ; Santos, Regina H. A. ^[1]

Affiliation

^[1] Univ Sao Paulo, Inst Quim Sao Carlos, Sao Carlos, SP - Brazil

^[2] Univ Estadual Maranhao UEMA, Unidade Estudos Med Vet, Sao Luis, MA - Brazil

^[3] Univ Sao Paulo, Escola Artes Ciencias & Humanidades, Sao Paulo, SP - Brazil

^[4] Univ Maragheh, Fac Sci, Dept Chem, Maragheh - Iran

^[5] Islamic Azad Univ, Tabriz Branch, Young Researchers & Elite Club, Tabriz - Iran

^[6] Univ Estadual Paulista, UNESP, Registro, SP - Brazil

^[7] Univ Alfenas Unifal, Inst Quim, Alfenas, MG - Brazil

• Document type: Journal article
• Source: Journal of Molecular Structure; v. 1197, p. 393-400, DEC 5 2019.
• Web of Science Citations: 0

Abstract

The aim of this study was to provide a crystallographic and electronic analysis of a zinc(II)-azide complex with a N,N,S-tridentate thiosemicarbazone ligand. The characterization was performed by single-crystal X-ray diffraction, elemental analysis and FT-IR spectroscopy. This compound showed a distorted square-planar structure and its crystal structure was in the triclinic space group P (1) over bar with Z = 2. Based on the Hirshfeld surface analysis, the van der Waals forces, N center dot center dot center dot H hydrogen bonds and C-H center dot center dot center dot pi are the main intermolecular interactions that stabilize the crystal packing assembly. In addition, the Density Functional Theory (DFT) was used to predict the electronic properties. DFT calculations estimated interaction energy of -12.6 kcal mol(-1) required to form the dimer structure. Nevertheless, based on a Natural Bond Orbital (NBO) analysis, two hydrogen bonds between nitrogen atoms of the azide group and the hydrogen atom of the amine one (N-H center dot center dot center dot N) are the main interactions responsible for the stabilization of the dimer structure studied. In addition, we were also able to characterize other important intermolecular interactions as the Sulfur center dot center dot center dot Sulfur and the C-H center dot center dot center dot N formed between the azide groups and the aromatic rings performed with the Quantum Theory of Atoms in Molecules (QTAIM). (C) 2019 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 15/11447-1 - Biophysical characterization of Amynthas gracilis hemoprotein and its potential use as biosensor of environmental contamination
• Grantee: Patrícia Soares Santiago
• Support Opportunities: Research Grants - Young Investigators Grants