Organic Computational Chemistry 0600-S2-ChK-SP/W-OCO

Structure of organic molecules, prediction of the selected properties based on the structure of a molecule and its computational verification, gauche effect, anomeric effect, conformational analysis of selected substituted chain and cyclic alkanes and ethers, geometric and electronic factors determining the stability of conformers, electron-donating and electron-accepting substituents, substituent effect on the tautomeric equilibrium in heterocyclic systems, modification of orbital energy by substitution and its application in description of reactivity of organic systems, structure of elimination products in bicyclic compounds, theoretical description of the π-electron systems, cyclobutadien and cyclooctatetraene, allil radical, cation and anion: charge distribution and reactivity, Huckel rule, prediction of the absorption spectrum of the π-electron systems within different models (particle in the box, Huckel method, advanced ab initio calculations), π-electron density distribution as the reactivity index for the carbohydrates, susceptibility for the nucleophilic and electrophilic attack, aromaticity of organic molecule: indexes and criteria (magnetic, energetic, geometric and electronic), rules of prediction of the products of pericyclic reactions on the basis of frontier orbitals, stereoselectivity, stereospecificity, regioselectivity of pericyclic reactions, Baldwin rules for cyclization, thermodynamic and kinetic control of pericyclic reactions, ortho-, meta- and para-directing substituents in aromatic substitution reaction, carbonyl group reactivity, Hammond postulate, reactive intermediates: carbocations, carboanions and radicals, influence of the presence of heteroatoms on the properties of benzene, pyrrole, pyrridine and aniline.