Theoretical study of the molecular structure and spectroscopic properties of 1,7;3,5-dimethylene-cis-1,3,5,7-tetraazadecalin

Keyphrases

• 13C NMR 50%
• 13C NMR Chemical Shift 50%
• 15N Chemical Shifts 50%
• B3LYP 50%
• C2 Symmetry 50%
• Cis-1 100%
• Continuous Set 50%
• Equilibrium Structure 50%
• Functional Model 50%
• Gauge Transformation 50%
• Heterocyclic Compounds 50%
• Hybrid Functional 50%
• Lone Pair 50%
• Molecular Structure 100%
• Outer-valence Green's Function (OVGF) Method 50%
• Photoelectron Spectra 50%
• Spectroscopic Properties 100%
• Structure-property Relationships 100%

Chemistry

• 13C NMR Spectroscopy 100%
• 15N NMR Spectroscopy 100%
• Chemical Shift 100%
• DFT-B3LYP Calculation 100%
• Heterocyclic Compound 100%
• Molecular Structure 100%
• Møller-Plesset Perturbation Theory 100%
• Photoelectron Spectrum 100%
• Tight Binding Model 100%