Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes
Küçük Resim Yok
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
DFT, N-heterocyclic carbene, Palladium, PEPPSI complex, X-ray crystallography
Kaynak
Molecular Crystals and Liquid Crystals
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
714
Sayı
1
