Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches

Keyphrases

• Combined Analysis 100%
• Density Functional Calculations 100%
• Electron Paramagnetic Resonance Spectra 100%
• Quantum Theory of Atoms in Molecules (QTAIM) 100%
• Magnetochemistry 100%
• Cu(II) Dimer 100%
• Hirshfeld Surface 100%
• Spin Distribution 100%
• Voronoi Tessellation 100%
• Chemical Bonding 100%
• Isolated Molecules 100%
• Quantitative Characterization 50%
• Provided Support 50%
• Oxime 50%
• Charge Distribution 50%
• Binuclear 50%
• Cl 2 50%
• 2-complex 50%
• Fourier Transform Infrared Spectroscopy (FT-IR) 50%
• Exchange Pathways 50%
• Experimental Values 50%
• X-ray Diffraction Data 50%
• Pyrazole Ring 50%
• Copper Chloride 50%
• Ethanones 50%
• Surface Representation 50%
• High-resolution X-ray Diffraction (HRXRD) 50%
• Pyridine 50%
• Antiferromagnetic Coupling 50%
• Magnetic Coupling Constant 50%
• Multipole Refinement 50%
• Superexchange 50%
• Pyrazol 50%
• X-ray Diffraction Experiments 50%
• Copper Ions 50%
• Coordination Polyhedron 50%
• Equatorial Plane 50%

INIS

• molecules 100%
• surfaces 100%
• dimers 100%
• chemical bonds 100%
• data 66%
• values 66%
• spectra 66%
• distribution 66%
• spin 66%
• x-ray diffraction 66%
• electron paramagnetic resonance 66%
• copper 66%
• density functional method 66%
• ions 33%
• coupling 33%
• comparative evaluations 33%
• space 33%
• resolution 33%
• interactions 33%
• hydrogen 33%
• charges 33%
• rings 33%
• hydrogen 1 33%
• crystals 33%
• atoms 33%
• chlorides 33%
• oximes 33%
• fourier transformation 33%
• pyrazoles 33%
• chlorine 33%
• pyridine 33%
• multipoles 33%
• antiferromagnetism 33%
• coupling constants 33%

Chemistry

• dimer 100%
• Density Functional Theory 100%
• Quantum Theory 50%