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

dc.contributor.author	Özdemir, N.
dc.contributor.author	Touj, N.
dc.contributor.author	Yaşar, S.
dc.contributor.author	Hamdi, N.
dc.contributor.author	Özdemir, İ.
dc.date.accessioned	2022-10-06T12:50:28Z
dc.date.available	2022-10-06T12:50:28Z
dc.date.issued	2021
dc.identifier.issn	15421406 (ISSN)
dc.identifier.uri	http://hdl.handle.net/11616/71814
dc.description.abstract	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. © 2020 Taylor & Francis Group, LLC.
dc.source	Molecular Crystals and Liquid Crystals
dc.title	Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes

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