Position-Specific ²H/H Equilibrium Isotopic Fractionation Factors in Alkane, Alkene, and Aromatic Molecules: A Density Functional Theory Approach

Keyphrases

• Density Functional Theory 100%
• Alkanes 100%
• Alkenes 100%
• Isotope Fractionation Factor 100%
• Aromatic Molecules 100%
• Position-specific 100%
• Equilibrium Isotope Fractionation 100%
• B3LYP 75%
• Organic Compounds 50%
• Cyclohexane 50%
• Deuterium 50%
• Organic Geochemical 50%
• Pristane 50%
• Propane 25%
• Ethane 25%
• Methane 25%
• Observed Trends 25%
• Thermodynamics 25%
• Benzene 25%
• Phytane 25%
• Compound-specific Isotope Analysis 25%
• Aromatics 25%
• Isotopic Signature 25%
• Accuracy Improvement 25%
• Computational Quantum Chemistry 25%
• Isotope Fractionation 25%
• DFT Calculations 25%
• Approaches to Study 25%
• Partition Function 25%
• Environmental Interests 25%
• Vibrational Frequencies 25%
• D-value 25%
• Ludwig Boltzmann 25%
• Isotopic Distribution 25%
• Equilibrium Value 25%
• Carbon-hydrogen Bond 25%
• Fractionation Factor 25%
• Specific Positions 25%
• 2-Heptanone 25%
• High Molecular Weight Compounds 25%
• Alpha Value 25%
• P-base 25%
• DFT Method 25%
• Methylcyclohexane 25%
• Multiple Bases 25%
• B3LYP/6-311++G(d,p) 25%
• H-isotopes 25%

Chemistry

• Alkene 100%
• Fractionation 100%
• Density Functional Theory Approaches 100%
• DFT-B3LYP Calculation 66%
• Density Functional Theory 50%
• Organic Compound 33%
• Cyclohexane 33%
• Pristane 33%
• Deuterium 33%
• Biological Marker 16%
• Phytane 16%
• Molecular Mass 16%
• Quantum Chemistry 16%
• Methane 16%
• Hydrogen Bonding 16%
• Vibrational Frequency 16%
• Conformational Isomer 16%
• Partition Function 16%
• Benzene 16%
• Partition Coefficient 16%
• Boltzmann Equation 16%

Pharmacology, Toxicology and Pharmaceutical Science

• Pristane 100%
• Isopentane 33%
• Methylcyclohexane 33%