Interplay between Catalyst Complexes and Dormant States: In Situ Spectroscopic Investigations on a Catalyst System for Alkene Hydroformylation
C Kubis, M König, BN Leidecker, D Selent… - ACS …, 2023 - ACS Publications
Results from a detailed in situ IR and NMR spectroscopic study on a monophosphite-
modified rhodium catalyst system are presented. Equilibria that occur between the …
modified rhodium catalyst system are presented. Equilibria that occur between the …
Multi-properties of a new azo-Schiff base and its binuclear copper (II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling …
M Sarigul, SE Kariper, P Deveci, H Atabey… - Journal of Molecular …, 2017 - Elsevier
In this study, single bondNdouble bond N–chromophore group containing a new Schiff base
ligand 2-{(E)-[(3-hydroxy-4-methoxyphenyl) imino] methyl}-4-[(E)-phenyldiazenyl] phenol H …
ligand 2-{(E)-[(3-hydroxy-4-methoxyphenyl) imino] methyl}-4-[(E)-phenyldiazenyl] phenol H …
Copper (II) complexes with N, O-donor azo-Schiff base ligands: Synthesis, structure, DFT studies, molecular docking, anticancer and antimicrobial activity
Two Schiff base ligands containing 4-(fluoro or bromo) phenylazo group 2, 3 and their Cu (II)
complexes 4 and 5 were prepared, and their structures were characterized by analytical …
complexes 4 and 5 were prepared, and their structures were characterized by analytical …
Modeling, spectroscopic structural properties of platinum-II complexes of 2-((phenylimino) methyl) phenolate-based ligands and research of nonlinear optical, organic …
Abstract The hypothetical Pt (B 1) 2, Pt (B 2) 2 and Pt (B 3) 2 complexes were modeled. B 1,
B 2 and B 3 are Schiff bases, 2-((phenylimino) methyl) phenolate, 4-methyl-2-((phenylimino) …
B 2 and B 3 are Schiff bases, 2-((phenylimino) methyl) phenolate, 4-methyl-2-((phenylimino) …
DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit
Abstract CO-releasing (CORM) complexes ([(CO) 4 LW] 2 (μ-DPB)(L= CO, PMe 3, P (OMe)
3, PPh 3 and P (OPh) 3) were optimized using various methods and basis sets. The most …
3, PPh 3 and P (OPh) 3) were optimized using various methods and basis sets. The most …
Research on structural, spectral (IR, UV-Vis, 1H- and 13C-NMR) and light emitting properties of triisocyano-based trinuclear Au(I) complexes
Triisocyano-based trinuclear gold (I),{Ph [O (CH 2) 4 OPhNCAuPhX 5] 3 [X= F, complex (1),
X= Br complex (2)]}, complexes are optimized at M062X/LANL2DZ/6-31G (d) level in the gas …
X= Br complex (2)]}, complexes are optimized at M062X/LANL2DZ/6-31G (d) level in the gas …
[PDF][PDF] Structural, spectroscopic and anti-cancer properties of hydroxy-and sulfonamide-azobenzene platinum (II) complexes: DFT and molecular docking studies
S Erkan - Cumhuriyet Science Journal, 2018 - dergipark.org.tr
The three platinum (II) complexes ([Pt (L1)(DMSO) Cl],[Pt (L2)(DMSO) Cl] and [Pt (L2) 2])
bearing the bidentate ligands sulphonamide-((E)-2-(4-methylphenylsulfonamido)-2′, 6 …
bearing the bidentate ligands sulphonamide-((E)-2-(4-methylphenylsulfonamido)-2′, 6 …
Computations of IR spectra of some transition metal carbonyls and model clusters of nickel oxide with carbon monoxide
GA Zhurko, AA Fedorova, AV Belyakov - Journal of Molecular Structure, 2021 - Elsevier
Abstract Using the PBE/6–31G (d), B3LYP-D3/6–31G (d), wB97XD/6–31G (d), PBE/aug-cc-
pVTZ levels, DFT calculations of the structure and IR spectra of a number of transition metal …
pVTZ levels, DFT calculations of the structure and IR spectra of a number of transition metal …
Electronic Properties of Artificial Metal‐DNA Base Pair Complexes Formed from Hydroxypyridone Base
A Üngördü, N Tezer - ChemistrySelect, 2020 - Wiley Online Library
The metal‐mediated hydroxypyridone base pairs containing Ni2+, Cu2+, Zn2+, Pd2+, Cd2+,
Pt2+, and Hg2+ ions were designed theoretically using by density functional theory (DFT) …
Pt2+, and Hg2+ ions were designed theoretically using by density functional theory (DFT) …
Quantum chemical studies on hypothetical Fischer type Mo (CO) 5 [C (OEt) Me] and Mo (CO) 5 [C (OMe) Et] carbene complexes
N Gövdeli, D Karakaş - Journal of Molecular Structure, 2018 - Elsevier
Quantum chemical calculations at B3LYP/LANL2DZ/6-31G (d) level were made on anti-
eclipsed, anti-staggered, syn-eclipsed, syn-staggered conformers of hypothetical Fischer …
eclipsed, anti-staggered, syn-eclipsed, syn-staggered conformers of hypothetical Fischer …