![]() longitudinal relaxation, mechanisms for relaxation, transient vs. The PES, conformational searching, molecular mechanics, DFT methods, optimizationĮxchange regimes, selective inversion, saturation transfer, spin-locking, Bloch equations Quantitative integration, selective population transfer, INEPT/DEPT, spectral editing/APT Sample preparation, pulse-acquire, Ernst angle, quadrature, ADC and dynamic range, Nyquist theorem Heteronuclear NMR, isotope effects, NOE, vector model, relaxation, inversion recovery, CPMG These course notes were previously used to teach Chem 117 at Harvard University.ġD spectra, chemical shift, integration, coupling, magnetic and chemical equivalenceĭiamagnetic effects, carbon chemical shifts, spin-orbit coupling, hydrogen bondingĮnergy diagrams, size of couplings, positive vs. Making pictures with CYLview, molecular orbitals, electrostatic potentials, point charges Rapid optimization, conformational analysis with dispersionĮxercise 6: Water Dimer: Complete Basis Set ExtrapolationĬomplete basis set extrapolation, additivity of energy corrections Single point energies, introduction to scripting, dispersion, counterpoise correctionsĮxercise 4: Selectivity in a Diels-Alder Reactionįinding diastereomeric transition states, composite level single points, selectivityĮxercise 5: Conformational Analysis of Thiourea Catalysts Scanning bond lengths, minimum energy path, calculating barriers, solvationĮxercise 3: Choosing the Right Method: Benzene Dimer The instructions are tailored for the Odyssey Cluster at Harvard University, but will mostly work for Gaussian in general.Īccessing Odyssey, basic shell commands, transfering files, GaussView, vimĭrawing structures, running Gaussian jobs, extracting energies, thermochemistryĮxercise 2: Transition State for an SN2 Reaction This is a series of tutorials designed to cover the basics of performing routine calculations in Gaussian. Eyring, data analysis, interpretation of enthalpy and entropy intramolecular KIEs, competition equationsĪrrehnius vs. Zero-point energy, hybridization, geometry, Hammond postulate, tunnelling, heavy atom effectsĪbsolute rates vs. Hammett equation, curvature, alternative references, Taft/Charton/Sterimol parameters, 2D LFERs integral methods, two-step system, catalytic rate laws different excessĮlementary reactions, differential vs. Halpern–Landis hydrogenation, reaction progress kinetic analysis, same vs. ![]() Rate laws, approach to equilibrium, two-step system, Michaelis–Menten system, “1+rate” laws Optimal geometries, electrostatics and dispersion, Hunter–Sanders/Houk–Wheeler models, catalysisīonding, Wanzlick equilibrium, benzoin reaction, Stetter reaction, asymmetric catalysis electrostatic views, optimal geometry, charge and resonance asssistance, cooperativity entropy, HMPA and TMEDA, continuous variation, kinetics, optimizing reactionsĮster and acetal hydrolysis, linear free energy, direct observation, Weinreb amidesĭonor-acceptor vs. resonance, solvation effectsĪggregates, enthalpy vs. solution phase, hybridization, induction vs. Potential energy surface, optimization, basis sets, single point energies, accuracyĬomputed KIEs, Singleton method, distinguishing between mechanisms, solvationĮndocyclic restriction, Baldwin’s rules, ion pairing, S N1 vs S N2 Medium and large rings, peripheral attack, transannular reactions courtesy of Dr. Types of strain, A values, Furst-Plattner, fused systems, oxocarbenium ions The key diastereoselective reactions and their transition structures Zimmerman–Traxler, enolate and aldehyde facial selectivity, double stereodifferentiating reactions Hydroboration, directed reactions, epoxidation, Burgi–Dunitz, Cram chelate, Felkin–Anh–Eisenstein Gauche and syn-pentane interactions, olefins, allylic strain, Thorpe–Ingold Π-bonding, aromaticity, Dewar–Zimmerman, electrocyclizations, cycloadditions, sigmatropic shifts Multielectron atoms, LCAO method, natural bond orbitals, resonance, anomeric effect, Bent’s rule I can provide the corresponding ChemDraw files on request.įree energy surface, Hammond postulate, Curtin–Hammett principle, Mayr scales, reactivity-selectivity ![]() If you would like to use them, please contact me. These course notes are a reinterpretation of the Chem 206 course notes created by Professor David A. Lab procedures for advanced undergraduates 1D and 2D methods, coupling constants, stereochemistry, pulse sequences
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |