Classification, synthesis and application of selected terpenes and terepenoids. Natural product molecules IV: Classification and structure of lipids and their biofunctions. Natural product molecules V: Chemistry of antibiotics and vitamins. Synthesis and application of selected molecules as drug molelcules. Natural product molecules VI: Prostaglandins. Nomenclature and structure elucidation. Mann, J. Harborne, R. Preparation, properties and bonding of metal carbonyl, nitrosyls, tertiary phosphines, hydrides, alkene, alkyne, cyclobutadiene, cyclopentadiene, arene compounds and their molecular orbital diagrams.
Preparation and applications of organomagnesium compounds, organolithium compounds, organocopper reagents, organozinc compounds, organolead compounds, organoaluminum compounds, organosilanes and organoboranes towards organic tranformations. Metal-carbon multiple bonds; carbene and carbyne complexes including N -heterocyclic carbene complexes.
Metal-metal bonded organometallic clusters. Fluxional organometallic compounds including allyl complexes and their characterization. Metallocycles, unsaturated nitrogen ligands including dinitrogen complexes. Collman, L. Hegedus, J. Norton Author , R.
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Enantioselective epoxidation of allylic alcohols and unactivated olefins, aziridination of olefins, oxidation of sulfides, dihydroxylation and aminohydroxylation of olefins. Industrial applications of asymmetric oxidation and reduction reactions. Asymmetric C-C bond forming reactions: Asymmetric aldol reactions, cyclo-addition reactions, Michael reactions, allylic substitution reactions, cyanation of carbonyl and imino groups, cross coupling reactions and symmetric amplifications.
Industrial applications of asymmetric C-C bond forming reactions. Asymmetric organocatalysis: L-Proline and its derivatives catalyzed or mediated asymmetric transformations, chiral N-heterocyclic carbenes NHCs catalyzed organic transformations, chiral bases and asymmetric phase transfer catalysis.
Presentation on theme: "Organometallic Chemistry"— Presentation transcript:
Large scale applications of organocatalysis. Kinetic and enzymatic resolutions: Kinetic resolution of alcohols, amines and acids. Enzymatic resolution of esters, aminoacid derivatives etc. Applications of biocatalysis in industry.
Recommended Reading I. Jacobson, A. Pfaltz, Yamamoto, Y. Berkessel, H. KGaA, Weinheim Chemical interactions leading to supramolecular assemblies. Molecular recognition and host-guest complementarity. Concept of molecular receptors and design principles including cryptands. Cation and anion receptors and coordination and inverse coordination. Transport processes and carrier design based on cation and anion carriers. Electron coupled transport in a redox gradient and proton coupled transport in a pH gradient. Molecular machines, molecular and supramolecular devices.
Supramolecular photochemistry and photonic devices. Non-linear optical properties of supramolecular species. Molecular wires and rectifying devices. Ion responsive monolayers. Bouquet-type molecules and Chundle approach. Molecular protonics. Photoswitching devices and electroswitching devices. Logic devices. Supramolecular chirality and self-assembly. Self-assembly of organic motifs, self-assembly by hydrogen bonding. Supramolecular materials and nanochemistry. Balzani Editor , L. Steinfeld, J. Francisco and W. Levine and R.
Organometallic Chemistry of the Transition Metals / Edition 6
Press, New York, Born-Oppenheimer approximation and concept of molecular geometry; Molecular Hamiltonian; Potential energy surfaces PES and their features; Transition states and reaction paths; Specification and optimization of geometries on ground state PES. Electron correlation and its importance; Dynamical electron correlation in ground states; Second-quantization representation; Moller-plesset perturbation and Configuraton Interaction methods; Size-extensivity and Size-consistency; Coupled-cluster methods; The CCSD T method; Computational scaling, basis-set convergence issues and possible remedies.
Molecular properties and analytic gradients; Vibrational frequencies and gas-phase thermochemistry; Intermolecular interactions. Nature of excited states and problems with their computational treatment; Singly-excited states; Configuraton Interaction singles and Equation-of-Motion methods; Near- degeneracies and non-dynamical electron correlation; multi-reference methods.
Jensen, Introduction to Computational Chemistry , 2nd Ed. Szabo, and N. Hinchliffe, Modelling Molecular Structures , 2nd Ed. Molecular Fields as formed by Lorentz Wave-Equations. The interaction between molecular systems and electromagnetic fields: a The Classical treatment of the field b The Quantum treatment of the Field based on Fock states. If time allows various subjects related to Quantum Reactive Scattering Theory will be introduced.
Among other things the concept of arrangement channels and decoupling of arrangement channels employing Absorbing Boundary conditions will be discussed. Baer and C-Y. Advances of Chemical Physics, Vol.
The Organometallic Chemistry of the Transition Metals 4th Ed - Robert Crabtree
Baer and G. Domcke, D. Yarkony and H. Suggested Reading G. Schatz and M. Metal environments ligand type, coordination, geometry , electronic, magnetic and redox properties. Some biological processes, such as electron transfer, oxygen-binding, reduction of oxygen to peroxide and superoxide species; their utilization in hydroxylation and epoxidation.
Recommended Reading S. Lippard, J. Berg, Principles of Bioinorganic Chemistry. Gray, E. Stiefel, J. Valentine, I. Suggested Reading R. Holm, E. Solomon Guest Editors , Chemical Review, , 96 7 , Special Issue on Bioinorganic Enzymology. Solomon Guest Editors , Chemical Review, , 2 , Special issue on Biomimetic Inorgnaic Chemistry. CHM Numerical methods in chemistry [Cr:4, Lc:3, Tt:1, Lb:0] Course Outline Significant digits, precision, accuracy, number representation, errors roundoff errors, experimental errors, truncation, error propagation.
Introduction to numerical libraries,Fortran, Matlab and Mathematica. Linear algebra: Matrices and determinants, eigenvalues and eigenvectors, simultaneous equations Gauss elimination, LU factorization , diagonalization methods Jacobi, Hausholder and Davidson , matrix exponential. Connectivity matrices, Hckel matrices, charge density bond order matrix, Normal modes of polyatomic molecules, standard orientations of molecules, Orthogonalization of nonorthogonal basis sets, Rotation matrices, Euler angles, symmetry operations of point groups, coordinate transformations.
Numerical interpolation and extrapolation,splines, 2D plotting. The problems will be chosen from experimental data, involving spectra, potential energy curves of diatomic molecules, heat capacities of etc.
- Organometallic Chemistry of the Transition Elements;
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Numerical differentiation and integration. Integration of spectra. Infinite series, power series, convergence, LHospitals rule.
Complex numbers. Vector analysis and multivariate calculus, plotting in 3D. Calculus of variations and optimization methods. Least squares fitting, nonlinear least squares optimization.