Chemistry Pages

Methods of Solving Kinetic Problems

• Order Reduction for Complex Mechanisms
• Linearisation via Definite Integrals
• Change in Dependent Variable
• Solving a Kinetic System simultaneous in time
• The Linear Approximation and Numerical Solution
• The Kinetic Matrix Method

Kinetic Schemes (Analytic Solutions)

• Irreversible First order (A→B)
• Irreversible Second order  (A+B→C)
• Irreversible Convergent First-order reaction (A→B←C)
• Irreversible Divergent First-order reaction (B←A→C)
• First-order involving residual monomer in a dimerisation equilibrium (2A⇌A₂; A→B)
• Second order involving residual monomer in a dimerisation equilibrium (2A⇌A₂; A+B→C)
• Consecutive Second order involving residual monomer in a dimerisation equilibrium (2B⇌B₂; A+B-(slow)→C; A+C-(fast)→D)
• Irreversible Two-step Consecutive First order (A→B→C)
• Two-step Consecutive First order, Reversible then Irreversible (A⇌B→C)
• Irreversible Consecutive First-Second order (A→B; 2B→C)
• Irreversible Consecutive Second-First order (A+B→C→D)
• Irreversible Parallel Consecutive Second order (A+B→C; A+C→D)
  

Computational Chemistry

• GAMESS and ORCA Pages
• Calculating UV-Vis Spectra

Equilibria Calculations

• Dimerisation
• Equilibria, pH and pOH

Quantum and Wave Mechanics

• Anatomy of a wave
• Electron Waves, and the de Broglie Wavefunction
• Schrodingers Wave Equation and Observables
• Schrodingers Equation and free-particles
• The Born Interpretation
• Linear-operators and Eigenvalue Equations
• Wavefunction normalisation
• LCAO Theory
  • Linear Combination of Atomic Orbitals
  • Calculation of the weighting coefficients
• Symmetry Adapted Linear Combinations of Atomic Orbitals

Misc

• Reverse phase, dry flash chromatography
• NMR's (imidazoles and diazabutadienes)
• Ultrahigh Pressure Solvent Phase Diagrams
• Electrochemistry
• The Hydrogen Atom and Spectral Lines
• Rovibrational Spectroscopy
• The Design of Melatonergic Agonists
• Phosphonium Salt Anti-Cancer Agents