An ab initio theory and density functional theory (DFT) study of conformers of tetrahydro-2H-pyran

Keyphrases

• 2H-pyrans 100%
• Ab Initio Theory 100%
• B3LYP 100%
• B3P86 100%
• B3PW91 100%
• Chair Conformation 33%
• Density Functional Method 33%
• Density Functional Theory 100%
• Energy Difference 66%
• Free Energy 33%
• Half-chair 33%
• Hybrid Density Functional 33%
• Oxane 33%
• Oxides 33%
• P-base 33%
• Sofa 33%
• Tetrahydropyran 33%
• Transition State 33%

Chemistry

• 2H-Pyran 100%
• Conformational Isomer 100%
• Density Functional Theory 16%
• Density Functional Theory 16%
• Density Functional Theory Study 100%
• DFT-B3LYP Calculation 50%
• Enthalpy 16%
• Free Energy 16%
• Møller-Plesset Perturbation Theory 33%
• Oxane 16%
• Tetrahydropyran 16%
• Transition State 16%