Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

Chemistry

• Density Functional Theory 100%
• Structure 100%
• Oxepane 100%
• Azepane 100%
• Heterocyclic Compound 66%
• Cycloalkane 66%
• Occurrence in Nature 33%
• Electronic Property 33%
• Møller-Plesset Perturbation Theory 33%
• Dissociation Energy 33%
• Frontier Orbital 33%
• Dipole Moment 33%
• Density of State 33%
• Charge Distribution 33%
• Natural Bond Orbital Analysis 33%
• Electrostatic Potential 33%
• Quantum Chemical Calculations 33%
• Strain Energy 33%
• Molecular Property 33%
• Energy Balance 33%
• Cycloalkane Ring 33%

Keyphrases

• Oxepane 100%
• Thiepanes 100%
• Azepane 100%
• Independent Gradient Model 100%
• Ring Strain Energy 33%
• Atomic Dipoles 33%
• Intrinsic Bond Strength 33%
• Atomic Density 33%
• ChelpG 33%
• Strain Validation 33%
• Range-separated Functional 33%
• Active Intermediate 33%
• Lower Member 33%
• Pharmacologically Active 33%

Pharmacology, Toxicology and Pharmaceutical Science

• Heterocyclic Compound 100%
• Cycloalkane 100%
• Cycloheptane Derivative 100%
• Molecular Orbital 50%
• Natural Product 50%
• Strain Energy 50%
• Cycloalkane Derivative 50%
• Ring Strain 50%
• Bond Strength 50%