Contribution to the Protonation of a Calix[4]arene: DFT Calculated Structure of Protonated <Emphasis Type="Italic">p-tert</Emphasis>-Butylcalix[4]arenetetrakis(<Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>-diethylacetamide)期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Contribution to the Protonation of a Calix[4]arene: DFT Calculated Structure of Protonated p-tert-Butylcalix[4]arenetetrakis(N,N-diethylacetamide)

Authors:	Jiří Dybal Emanuel Makrlík Petr Vaňura

Affiliation:	(1) Academy of Sciences of the Czech Republic, Institute of Macromolecular Chemistry, Prague, Czech Republic;(2) Faculty of Applied Sciences, University of West Bohemia, Pilsen, Czech Republic;(3) Institute of Chemical Technology, Prague, Czech Republic

Abstract:	Summary. By using DFT calculations, the most probable structure of the p-tert-butylcalix[4]arenetetrakis(N,N-diethylacetamide) · H₃O⁺ complex species was derived. In this complex, the hydroxonium ion H₃O⁺ is predominantly bound by strong hydrogen bonds to three phenoxy oxygens of the ligand and partly to the remaining phenoxy oxygen atom by two somewhat weaker hydrogen bonds. Besides, the H₃O⁺ cation is also bound to two carbonyl oxygens of the mentioned ligand by further two weaker hydrogen bonds.

Keywords:	. Calixarenes Macrocycles Protonation DFT Structure.
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