Density Functional Theory Calculations of the Radical Scavenging Activity of Alkannin Derivatives

Autor:	Xiang Peng Guo, Rui Fa Jin
Rok vydání:	2012
Předmět:	Alkannin chemistry.chemical_compound chemistry Hydrogen bond Computational chemistry Radical Phenol Density functional theory General Medicine Hydrogen atom Ionization energy Scavenging
Zdroj:	Applied Mechanics and Materials. 189:225-231
ISSN:	1662-7482
DOI:	10.4028/www.scientific.net/amm.189.225
Popis:	The structural and electronic properties of alkannin and its derivatives and their radicals were investigated at density functional level. It turned out that the presence of the dihydroxy functionality increases the radical stability through hydrogen bond formation. The hydrogen atom transfer for alkannin derivatives is difficult to occur compared with zero compound phenol. However, alkannin derivatives appear to be good candidates for the one-electron-transfer, particularly for alkannin derivatives with –OCOCH=CH(CH3)2 and –OCOCH2CH(CH3)2 groups. It suggests that 1–7 are expected to be the promising candidates for radical scavenging activity compounds because The ionization potential (IP) values of 1–7 are lower than that of the zero compound phenol.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::245e47d077956e160c8ebab0f400e33e https://doi.org/10.4028/www.scientific.net/amm.189.225 Zobrazit plný text záznamu