Modeling of interactions in cosmetics 0600-S1-ChK-W-MOK

Lecture:

- postulates of quantum mechanics, total energy, Hamiltonian, Born-Oppenheimer approximation, potential energy surface (PES), importance of minima and saddle points, the idea of 'single point' (SP) 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 (STO), Gaussian type orbitals (GTO), classification of basis sets, polarization functions, basis set balance, diffuse functions, exponents of functions, contracted basis sets and contracted functions, Pople's type basis set, Dunning-Huzinaga basis sets, Ahlrichs basis sets, Dunning's correlation consistent basis sets, Jensen's polarization consistent basis sets

- intermolecular non-covalent interactions (e.g. hydrogen bond, pi-stacking bond)

Lab:

- conformational analysis (obtaining stable structures, analyzing the nature of the obtained stationary points, obtaining relative energies) of methylparaben, the influence of the level of theory, describtion of solvation effect, determining the IR and Raman spectra, determining the UV-VIS spectrum, determining the NMR spectrum, visualization and analysis of molecular orbitals (especially HOMO and LUMO), the electron density distribution and the molecular electrostatic potential

- calculations for the dimer, the influence of hydrogen bonding (in particular, the (red-)shift of the vOH stretching vibration frequency)

- conformational studies of 3-aminoacrolein, study of the influence of intramolecular hydrogen bond, basic methods for determining the energy of intramolecular hydrogen bond

- study of enamine-iminoenol tautomerism

Total student workload

1. Hours carried out with the participation of the teacher: participation in lectures: 15 hours participation in labs: 45 hours consultations: 30 hours 2. Own work: preparation for the lecture, laboratory and exam: 35 hours Total 125 hours (5 ECTS points)

Learning outcomes - knowledge

W1: Student knows the basics of computational chemistry. W2: Student knows the basic capabilities of the Gaussian 16 computing package and the GaussView 6 graphics program. K_W04

Learning outcomes - skills

U1: Student knows how to use the Gaussian 16 computing package and the GaussView 6 graphics program. U2: Student is able to write an input file and perform simple calculations, in particular: energy calculations (i.e., single point calculations), geometry optimization, frequency analysis (also IR and Raman spectra), perform conformational analysis, determine the UV-VIS spectrum, determine the NMR spectrum, take into account solvation effects, visualize basic molecular quantities, such as molecular orbitals, the electron density, the electrostatic potential. U3: Student is able to find information about calculated molecular properties using the GaussView 6 graphic program. K_U02, K_U03

Learning outcomes - social competencies

K1: Student works independently and effectively with large amount of information, notices relationships and correctly draws conclusions using the principles of logic K2: Student thinks creatively to improve existing or create new solutions K3: Student is focused on completing the task as best as possible; cares about detail; is systematic K4: Student is focused on constantly acquiring new knowledge, skills and experiences; sees the need for continuous improvement and improvement of professional competences; knows the limitations of his own knowledge and understands the need for further education. K5: Student works systematically and has a positive approach to difficulties standing in the way of achieving the assumed goal; meets deadlines; understands the need to work systematically on all projects. K6: Student completely independently achieves agreed goals, making independent and sometimes difficult decisions; can independently search for information in professional literature. K_K01, K_K02, K_K03, K_K05, K_K06, K_K07

Teaching methods

Lecture: a lecture in the form of a presentation prepared by the teacher Laboratory (computer labs): computational tasks carried out using the Gaussian 16 computing package prepared by the teacher, data visualization using the GaussView 6 graphic program

Exploratory teaching methods

- laboratory

Prerequisites

Basic knowledge of quantum chemistry desirable, but not necessary.

Course coordinators

Mirosław Jabłoński

Assessment criteria

lecture -- written exam
laboratory -- final grade

Practical placement

not applicable

Bibliography

1) F. Jensen, Computational Chemistry, 2nd ed., John Wiley & Sons Ltd, 2007
2) J. H. Jensen, Molecular Modeling Basics, CRC Press, 2010
3) A. Hinchliffe, Molecular Modelling for Beginners, Wiley, 2008
4) W. Kołos, Chemia kwantowa, PWN, 1975
5) WIKIPEDIA

6) https://gaussian.com/gaussian16/
7) https://gaussian.com/gaussview6/

Additional information

Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system:

Description of 0600-S1-ChK-W-MOK in USOSweb