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

Namık Özdemir; Nedra Touj; Sedat Yaşar; Naceur Hamdi; İsmail Özdemir

doi:10.1080/15421406.2020.1848256

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

Journal article

Peer reviewed

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

Namık Özdemir, Nedra Touj, Sedat Yaşar, Naceur Hamdi and İsmail Özdemir

Molecular crystals and liquid crystals (Philadelphia, Pa. : 2003), Vol.714(1), pp.26-36

09/06/2021

DOI: https://doi.org/10.1080/15421406.2020.1848256

Abstract

DFT

N-heterocyclic carbene

Palladium

PEPPSI complex

X-ray crystallography

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.

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Title: Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes
Creators - without role: Namık Özdemir - Ondokuz Mayıs University
Nedra Touj - University of Carthage
Sedat Yaşar - Inonu University
Naceur Hamdi - University of Carthage
İsmail Özdemir - Inonu University
Publication Details: Molecular crystals and liquid crystals (Philadelphia, Pa. : 2003), Vol.714(1), pp.26-36
Publisher: Taylor & Francis
Identifiers: 9928786708331
Academic Unit: Qassim University
Language: English
Resource Type: Journal article