A theoretical study on the basicity of carbonyl compounds in CCl4

Autor:	Nelson Carrasco, Fernando D. González-Nilo, Marcos Caroli Rezende
Rok vydání:	2002
Předmět:	Global energy Oxygen atom Chemistry Organic Chemistry Drug Discovery Physical chemistry Charge (physics) Protonation Photochemistry Biochemistry
Zdroj:	Tetrahedron. 58:5141-5145
ISSN:	0040-4020
DOI:	10.1016/s0040-4020(02)00457-x
Popis:	The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation ΔE and the charge variation on the oxygen atom ΔqO, calculated with a hybrid DFT method (B3LYP/6-31G(d)).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::36e857b3db3438fc683afc1878040ea7 https://doi.org/10.1016/s0040-4020(02)00457-x Zobrazit plný text záznamu Full Text from ScienceDirect