THEORETICAL ANALYSIS OF THE STRUCTURE OF CHIRAL JASMONIC ACID

Autor:	Nihal Kuş
Rok vydání:	2020
Předmět:	chemistry.chemical_classification Chemistry Jasmonic acid Mühendislik General Medicine Ring (chemistry) Organic compound Crystallography chemistry.chemical_compound Engineering Excited state Atom Jasmonic acid DFT/ TD-DFT B3LYP HOMO-LUMO energy Molecule Conformational isomerism Cis–trans isomerism
Zdroj:	Volume: 21, Issue: 55-62 Eskişehir Technical University Journal of Science and Technology A-Applied Sciences and Engineering
ISSN:	2667-4211
DOI:	10.18038/estubtda.820129
Popis:	Jasmonic acid, also known as jasmonates, (JA), a molecule formed by the oxygenation of fatty acids, is an organic compound and is found in many plants, especially jasmine. The conformation of this compound is found according to the location in the chiral centers. In this study, the molecular structure of JA (labeled C-4 and C-5 in this study) which has two chiral centers was investigated by DFT and TD-DFT methods. These structures have been found to have RR, RS and SS configurations relative to their chiral centers. Each configuration has cis and trans conformations depending on the orientation of the chain groups attached to the five atom ring. The minimum energies of each conformation were calculated with DFT/B3LYP/6-311++G(d,p) method and the structures of their stable form were drawn. JA_RR_trans conformer was found most stable than the other conformers. Excited state energies were calculated using TD-DFT calculations and also HOMO-LUMO energy gaps were found for all chiral conformers.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df930c97a3f05bc55edab5371e02a2a4 https://doi.org/10.18038/estubtda.820129 Zobrazit plný text záznamu