Prototypal 1,2,3,5-Dithia- and 1,2,3,5-Diselenadiazolyl [HCN₂E₂]^• (E = S, Se): Molecular and Electronic Structures of the Radicals and Their Dimers, by Theory and Experiment

Keyphrases

• Molecular Structure 100%
• Electronic Structure 100%
• Gas Phase 100%
• Minor Change 50%
• Valence 50%
• Chloride 50%
• Monoclinic 50%
• Asymmetric Unit 50%
• Stacked Dimers 50%
• Solid-state Structures 50%
• Structural Invariance 50%
• Ab Initio Calculations 50%
• Vibrational Frequencies 50%
• Pentaphenylantimony 50%
• Infrared Intensities 50%
• Ionization Potential 50%
• Trimethylsilyl 50%
• Best Prediction 50%
• Zero-point Vibrational Energy 50%
• Koopman Theory 50%
• X Ray Diffraction 50%
• Spin Distribution 50%
• Formamidine 50%
• Low Binding Energy 50%
• IR Spectra 50%
• Sulfate Radical 50%
• ESR Parameters 50%
• Energy Correction 50%
• Tris 50%

Chemistry

• Electronic State 100%
• Molecular Structure 100%
• dimer 100%
• Crystal Structure 20%
• Asymmetric Unit 20%
• EPR Spectroscopy 20%
• Hartree-Fock Calculation 20%
• Vibrational Frequency 20%
• Monoclinic Space Group 20%
• Tris 20%
• Ionization Potential 20%
• IR Spectrum 20%
• Formamidine 20%
• Zero-Point Vibrational Energy 20%
• Ab Initio Calculation 20%
• X-Ray Diffraction 20%
• P21 20%
• Monomer 20%
• Binding Energy 20%