Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal

Autor:	Sérgio E. Galembeck, Giovanni F. Caramori, Valéria Cristina Fregati Rustici
Rok vydání:	2006
Předmět:	lcsh:Chemistry Crystallography effect of substituents lcsh:QD1-999 Hydrogen bond Chemistry Computational chemistry RAHB General Chemistry Resonance (chemistry) 3-hydroxypropenal Acceptor
Zdroj:	Química Nova, Vol 29, Iss 6, Pp 1187-1192 (2006) Química Nova v.29 n.6 2006 Química Nova Sociedade Brasileira de Química (SBQ) instacron:SBQ
ISSN:	0100-4042
DOI:	10.1590/s0100-40422006000600008
Popis:	The effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakest hydrogen bonds, respectively, indicating the validity of the Madsen RAHB model. Geometric parameters indicate that the intensity of the hydrogen bond is proportional to the resonance, as suggested by the RHAB model. The effect of substituents diverges from the model proposed by Gilli et al. Sometimes the results indicate that the donor or acceptor effect is more important than the point of substitution.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::805ebc5af03f2dd91bab5c6cfe691ff0 https://doi.org/10.1590/s0100-40422006000600008 Zobrazit plný text záznamu