Sep 23, 2019   7:09 a.m. Zdenka
Academic information system

Summary of topics offered - Institute of Physical Chemistry and Chemical Physics (FCFT)


Basic information

Type of work: Dissertation thesis
Topic: Teoretické štúdium termodynamiky antioxidačného efektu prírodných látok
Title of topic in English: Theoretical Study of Naturally Occurring Compounds Antioxidant Effect Thermodynamics
State of topic: approved (prof. Ing. Vladimír Lukeš, DrSc. - Chairperson of Departmental Board)
Thesis supervisor: doc. Ing. Erik Klein, PhD.
Faculty: Faculty of Chemical and Food Technology
Supervising department: Department of Physical Chemistry - IPC FCFT
Max. no. of students: 1
Academic year:2019/2020
Proposed by: doc. Ing. Erik Klein, PhD.
Annotation: Teoretické štúdium termodynamiky antioxidačného pôsobenia primárnych antioxidantov predstavuje dôležitú oblasť výskumu, keďže experimentálne hodnoty reakčných entalpií homolytického a heterolytického štiepenia relevantných väzieb zvyčajne nie sú pre prírodné (poly)fenolové látky a (poly)fenolové kyseliny dostupné. Navyše ich antioxidačný účinok závisí aj od stupňa disociácie, keďže aj (poly)fenolové látky predstavujú slabé kyseliny. Cieľom práce je pre vybrané látky a ich deprotonizované formy preštudovať reakčné entalpie (resp. Gibbsove energie) prislúchajúce individuálnym krokom jednotlivých mechanizmov primárneho antioxidačného efektu kvatovochemickými metódami, vrátane vplyvu rozpúšťadla charakterizovaného modelom polarizovaného kontinua.
Annotation in English: Theoretical study of primary antioxidant action thermodynamics represents an important research field, because experimental values of reaction enthalpies of homolytic and heterolytic cleavage of relevant bonds are still not available for many naturally occurring (poly)phenolic compounds and (poly)phenolic acids. Moreover, antioxidant effect depends on the extent of their dissociation, because (poly)phenolic compounds are weak acids, too. The aim of the thesis is the investigation of reaction enthalpies (Gibbs energies) of individual mechanisms of primary antioxidant action using quantum chemical methods for selected compounds and their deprotonated forms. Solvent effects will be described using polarized continuum model.



Limitations of the topic

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Limit to study programme
The table shows limitations of study programme, field, track the student has to be enrolled in to be able to register for a given topic.

ProgrammeTrackTrack
D-CHF Chemical Physics-- not entered -- -- not entered --