The molecular, electronic structures and vibrational spectra of metal-free, N,N′-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations

Keyphrases

• Metal-free 100%
• Density Functional Calculations 100%
• Vibrational Spectra 100%
• TETRA 100%
• IR Spectra 100%
• Magnesium 100%
• Molecular Electronic Structure 100%
• Porphyrazine 100%
• Raman Spectra 75%
• Density Functional Theory 50%
• Optimized Geometry 50%
• Single Bond 50%
• Electronic Structure 25%
• N Atoms 25%
• Geometry Structure 25%
• Molecular Structure 25%
• Absorption Spectra 25%
• Density Functional 25%
• Vibrational Bands 25%
• Pyridine Ring 25%
• Molecular Orbital 25%
• Substituent Effect 25%
• Atomic Charges 25%
• Isotope Effect 25%
• Animated pictures 25%
• B3LYP Level 25%

Chemistry

• Electronic State 100%
• IR Spectrum 100%
• Magnesium 100%
• Vibrational Spectrum 100%
• Molecular Electronics 100%
• Raman Spectrum 75%
• Density Functional Theory 50%
• Single Bond 50%
• Absorption Spectrum 25%
• Pyridine Ring 25%
• Substituent Effect 25%
• DFT-B3LYP Calculation 25%
• Molecular Orbital 25%
• Isotope Effect 25%
• Molecular Structure 25%

Physics

• Molecular Electronic Structure 100%
• Raman Spectra 100%
• Vibrational Spectra 100%
• Density Functional Theory 66%
• Molecular Structure 33%
• Infrared Spectrum 33%
• Electronic Structure 33%
• Absorption Spectra 33%
• Isotope Effect 33%