Intentional Hydrophilization of Aromatic Hydrocarbon Model Compounds: A Theoretical Study

0452334 - ÚFCH JH 2016 RIV US eng J - Článek v odborném periodiku
Hykrdová, Lenka - Bouša, Milan - Jirkovský, Jaromír
Intentional Hydrophilization of Aromatic Hydrocarbon Model Compounds: A Theoretical Study.
Graphene. Roč. 2, č. 2 (2014), s. 101-112. ISSN 2167-275X
Institucionální podpora: RVO:61388955
Klíčová slova: benzene * coronene * DFT
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

The intentional functionalization of benzene, coronene (C24H12) and circumcoronene (C54H18) by subsequent addition of singlet oxygen and water molecules was investigated using density functional theory calculations. Detailed study of mechanism, intermediates and their interactions were performed, thermodynamics of the processes is discussed and most preferred reaction pathways identified. A significant decrease of activation barrier of investigated processes in aqueous environment was observed. Single process of water addition in vacuum disparted in solvent in two subsequent steps characterized by remarkably lower activation energies and formation of carbonyltype intermediate.
Trvalý link: http://hdl.handle.net/11104/0253336