Density functional investigation of the molecular structures, vibrational spectra and molecular properties of sulfonated pyridyl imine ligands and their palladium complexes
Meral Eryurek, S. Haman Bayari, Dilek Yuksel, Murat Emre Hanhan
article (Uluslararası, Hakemli) | Yazar(lar): Meral Eryurek, S. Haman Bayari, Dilek Yuksel, Murat Emre Hanhan | Yıl: 2013 | Dergi/Kurum: COMPUTATIONAL AND THEORETICAL CHEMISTRY | İndeks: WOS.SCI | DOI: 10.1016/j.comptc.2013.03.011 | Anahtar Kelimeler: Pyridyl-imine-palladium complexes, DFT, Vibrational, HOMO-LUMO — Öze
The equilibrium geometries and harmonic vibrational frequencies of the sulfonated pyridyl-imine ligands (L1-L6) and their palladium (II) complexes (C1-C6) were calculated using density functional theory at the B3LYP level. The complete vibrational assignments of ligand L1, and its palladium (II) complex Cl, were performed based on the total energy distribution (TED) of the vibrational modes and the calculated isotopic frequency shifts.
In order to investigate the electronic properties of ligands and complexes, quantum chemical parameters, such as the highest occupied molecular orbital energy (epsilon(HOMO)), the lowest unoccupied molecular orbital energy (epsilon(LUMO)), energy gap (Delta epsilon), dipole moment (mu), electronegativity (chi) and hardness (eta) were calculated. Chemical hardness was used to predict their relative stability and reactivity. (C) 2013 Elsevier B.V. All rights reserved.