Open AccessStructural and Electronic Study of Palladium(II) Complexes by a Theoretical Approach
Author(s) -
Nur Halimatus Saadiah Abdullah,
Lailatun Nazirah Ozair,
M. M. Anas,
Bohari Mohd. Yamin
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1893/1/012004
Subject(s) - palladium , ligand (biochemistry) , density functional theory , transition metal , computational chemistry , metal , macrocyclic ligand , chemistry , electron transfer , combinatorial chemistry , organic chemistry , catalysis , biochemistry , receptor
The established method of synthesising tetraaza macrocyclic ligand by introducing a transition metal ion as a templating agent has demonstrated difficulties in the decomplexation process. Therefore, this study examined the potential of forming the ligand before converting them into transition metal complex and further explored the characteristic of Pd 2+ tetraaza macrocyclic complex through density functional theory (DFT) calculation. The results show that the cation successfully fits in the macrocyclic ligand as a result of the electron transfer process.