Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2 (4-aminopyridine)2]n
[ X ]
Date
2021
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Access Rights
info:eu-repo/semantics/closedAccess
Abstract
In this study, the crystal of the new [CdCl2 (4-aminopyridine)(2)](n) metal compound based on 4-aminopyridine (4AP) and cadmium(II) chloride (CdCl2) was synthesized and some of its spectroscopic and structural properties were investigated. This compound has been experimentally characterized using FT-IR spectroscopy, elemental, thermal analysis, and single crystal X-ray diffraction (SC-XRD) techniques. In addition, molecular modeling of this compound was performed using Density Functional Theory (DFT) B3LYP, LanL2Dz base sets. Some chemical properties of the metal compound were calculated from the resulting HOMO and LUMO values and natural bond orbital (NBO) analysis. General information about the structural and chemical properties of metal compound has been obtained by considering the changes in the characteristic values of 4AP and CdCl2 molecules. According to the crystallographic data, the [CdCl2(4AP)(2)](n) compound has an orthorhombic crystal system and the Fdd2 space group. It has been observed that the crystal structure of the obtained compound consists of N-H center dot center dot center dot Cl and N-H center dot center dot center dot N hydrogen bonds between 4AP and CdCl2 molecules. The thermal behavior of this compound was obtained by examining the temperature dependent change of its mass in nitrogen gas environment. (C) 2021 Elsevier B.V. All rights reserved.
Description
Keywords
4-Aminopyridine, CdCl2, Vibration spectra, SC-XRD analysis, DFT
Journal or Series
Journal of Molecular Structure
WoS Q Value
Q2
Scopus Q Value
Q1
Volume
1243
