Spectroscopic Insight into Tetrahedrally Distorted Square Planar Copper(II) Complex: XRD/HSA, Physicochemical, DFT, and Thermal Investigations
- Title
- Spectroscopic Insight into Tetrahedrally Distorted Square Planar Copper(II) Complex: XRD/HSA, Physicochemical, DFT, and Thermal Investigations
- Author
- 하산 르가즈
- Keywords
- Copper(II); DFT; hydrazonodithioate; tetrahedrally distorted square planar; Hirshfeld surface analysis
- Issue Date
- 2021-09
- Publisher
- MDPI
- Citation
- CRYSTALS, v. 11, NO 10, Page. 1179-1179
- Abstract
- The reaction of bidentate N-S-thione-Schiff base, (E)-benzyl 2-(1-(4-chlorophenyl)-
ethylidene)hydrazinecarbodithioate, with Cu(NO3
)2
·3H2O produced a cis-Cu(II) complex. The
molecular structure was confirmed and characterized by CHN-EA, FAB-MS, IR, and UV-Vis analyses.
The XRD supported cis-isomer of the bis anionic bidentate N (azomethine) and S (thiol) ligand
coordination mode in tetrahedrally distorted square planar, rarely reported in the literature. The
results of the XRD-bond lengths were in perfect agreement with the density functional theory (DFT)
calculation. DFT-calculated angles around the Cu(II) center displayed slightly less distortion around
the metal center from those of XRD. Additionally, the thermal stability of the complex was evaluated
via thermal gravimetric analysis (TGA). Two-dimensional fingerprint (2D-FP), Hirshfeld surface
analysis (HSA), and molecular electrostatic potential (MEP) support the XRD-packing results with
the existence of the H· · · Cl and CH· · · π bonds as the main interactions in the crystal lattice of the
desired complex.
- URI
- https://www.proquest.com/docview/2584342777?accountid=11283https://repository.hanyang.ac.kr/handle/20.500.11754/172379
- ISSN
- 20734352
- DOI
- 10.3390/cryst11101179
- Appears in Collections:
- OFFICE OF ACADEMIC AFFAIRS[E](교무처) > Center for Creative Convergence Education(창의융합교육원) > Articles
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