Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes

Two palladium complexes bearing different ligands such as N-heterocyclic carbene (NHC), pyridine and phosphines were synthesized and characterized by FT-IR spectroscopy, X-ray crystallography and quantum-chemical computations. DFT calculations have been performed at HSEh1PBE/SDD level of theory. Int...

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Bibliographic Details
Published in:Molecular Crystals and Liquid Crystals 2021-06, Vol.714 (1), p.26-36
Main Authors: Özdemir, Namık, Touj, Nedra, Yaşar, Sedat, Hamdi, Naceur, Özdemir, İsmail
Format: Article
Language:English
Subjects:
Coordination compounds
Crystallography
DFT
Infrared spectroscopy
Mathematical analysis
N-heterocyclic carbene
Palladium
PEPPSI complex
Phosphines
Quantum chemistry
Quantum mechanics
Surface analysis (chemical)
X-ray crystallography
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Summary:Two palladium complexes bearing different ligands such as N-heterocyclic carbene (NHC), pyridine and phosphines were synthesized and characterized by FT-IR spectroscopy, X-ray crystallography and quantum-chemical computations. DFT calculations have been performed at HSEh1PBE/SDD level of theory. Intermolecular interactions have been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2020.1848256