(in Polish) Badanie właściwości fizykochemicznych molekuł 0600-S2-PP-ChSO-BWFM

Lecture (topics will be selected accordingly depending on the previous courses completed by the student)

- postulates of quantum mechanics, total energy, Hamiltonian, Born-Oppenheimer approximation, potential energy surface, importance of minima and saddle points, the idea of 'single point' calculations and geometry optimization, basics of optimization methods (steepest descent method, conjugate gradient method, Newton--Raphson method , pseudo-Newton-Raphson methods), Hessian and frequency analysis, examples of geometry optimization

- basis sets: LCAO MO approximation, complete basis set, Slater type orbitals, Gauss type orbitals, classification of basis sets, polarization functions, balance of basis sets, diffuse functions, exponents, contracted basis sets and contracted functions, Pople's basis sets, Dunning-Huzinaga basis sets, Ahlrichs basis sets, 'correlation consistent' Dunning type basis sets, 'polarization consistent' Jensen basis sets

- Hartree-Fock method and SCF method

- Density Functional Theory (DFT)

- Conceptual DFT method (cDFT) and selected reactivity indices (ionization potential, electron affinity, electronic chemical potential, electronegativity, hardness, softness, electrophilicity, etc.)

- electrostatic potential and population analysis

- selected types of intermolecular non-covalent interactions (e.g. hydrogen bond, halogen bond, pi-stacking bond, agostic bond)

Lab:

1) Basics of Linux and the Vi text editor.

2) Single point calculations.

3) Partial (constraint) and full geometry optimization.

4) Vibrational analysis (frequencies) and determination of the IR (and Raman) spectrum

5) Conformational analysis (obtaining stable structures, analyzing the nature of the obtained stationary points, obtaining relative energies)

a) conformational studies of 3-aminoacrolein
b) study of enamine-iminoenol tautomerism

6) Solvent effects

7) Determination of ionization potential and electron affinity

8) Determination of HOMO-LUMO gap

9) Visualization of selected molecular properties using 3D projections: molecular orbitals, electron density distribution, electrostatic potential (MEP) distribution, differential density distribution, solvation cavity visualization

10) Determination of selected reactivity indexes (e.g. electronic chemical potential, electronegativity, hardness, softness, etc.)

11) Determination of the UV-VIS spectrum.

12) Determination of the NMR spectrum.

13) Thermochemical calculations (e.g. determination of reaction enthalpy)

14) Studies of the reaction mechanisms (determining the energy of the transition state, searching for the reaction path and determining its energy profile (IRC calculations)

15) Calculations of selected electrical properties

16) Study of the effects (geometric and spectroscopic) related to the presence of hydrogen bonding

17) Determination of interaction energy, binding energy and deformation energy.