About: Experimental and theoretical studies of solvent effects on the hydrogen bonds in homoconjugated cations of substituted 4-halo (Cl,Br) pyridine N-oxide derivatives

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About: Experimental and theoretical studies of solvent effects on the hydrogen bonds in homoconjugated cations of substituted 4-halo (Cl,Br) pyridine N-oxide derivatives Goto Sponge NotDistinct Permalink

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Experimental and theoretical studies of solvent effects on the hydrogen bonds in homoconjugated cations of substituted 4-halo (Cl,Br) pyridine N-oxide derivatives
Creator	Makowski, Mariusz Puszko, Aniela Chmurzyń Ski, Lech Gurzyń, Łukasz
topic	covid:76d195e36ccc6e475231bfb8d517eadbdb060b8f#this
source	Elsevier; Medline; PMC
abstract	Abstract Hydrogen bond OHO-type bridges formed between six substituted 4-halo (Cl,Br) pyridine N-oxide systems and their simple cations have been investigated by using the potentiometric titration method. The formation constants of these complexes (expressed as lg K BHB + ) have been determined in two non-aqueous aprotic solvents with different polarity, i.e., acetone (AC) and acetonitrile (AN). It has been observed that tri- and tetra-substituted pyridine N-oxides [B] and their cationic acids [BH+] form stable homocomplexed cations [BHB+] stabilized by O⋯H⋯O bridges in both solvents used. It has been found that the most stable homocomplexed system is formed by 3,5-dimethyl-4-chloropyridine N-oxide (3,5Me24ClPyO). The lg K BHB + values for this compound in acetone and acetonitrile are 3.15 and 2.82, respectively. Furthermore, by using ab initio methods at the RHF and MP2 levels utilizing the Gaussian 6-31++G∗∗ basis set, the energies of formation of the homocomplexed cations and Gibbs free energies have been determined in vacuo. The calculated energy parameters in vacuo have been compared with the cationic homoconjugation constants determined potentiometrically in acetone and acetonitrile to establish a correlation between these magnitudes. Additionally, the results of potentiometric measurements have been used to determine the acidity constants of the conjugate acids of N-oxides.
has issue date	2007-09-30(xsd:dateTime)
bibo:doi	10.1016/j.jct.2007.01.014
bibo:pmid	32226128
has license	els-covid
sha1sum (hex)	76d195e36ccc6e475231bfb8d517eadbdb060b8f
schema:url	https://doi.org/10.1016/j.jct.2007.01.014
resource representing a document's title	Experimental and theoretical studies of solvent effects on the hydrogen bonds in homoconjugated cations of substituted 4-halo (Cl,Br) pyridine N-oxide derivatives
has PubMed Central identifier	PMC7094268
has PubMed identifier	32226128
schema:publication	The Journal of Chemical Thermodynamics
resource representing a document's body	covid:76d195e36ccc6e475231bfb8d517eadbdb060b8f#body_text
is http://vocab.deri.ie/void#inDataset of	proxy:http/ns.inria.fr/covid19/76d195e36ccc6e475231bfb8d517eadbdb060b8f
is schema:about of	named entity 'CATIONS' named entity 'formation' named entity 'acetonitrile' named entity 'acetone' named entity 'levels' named entity 'N-oxide' named entity 'FORM' named entity 'SIMPLE' named entity 'BHB' named entity 'ENERGY' named entity 'PARAMETERS' named entity 'CALCULATED' named entity 'STABILIZED' named entity 'BRIDGES' named entity 'CATIONS' named entity 'ACIDITY' named entity 'DIFFERENT' named entity 'USING' named entity 'VALUES' named entity 'COMPARED' named entity 'BASIS' named entity 'THEIR' named entity 'FREE' named entity 'METHODS' named entity 'HALO' named entity 'ACETONE' named entity 'MP2' named entity 'TRI' named entity '3.15' named entity 'POLARITY' named entity 'SYSTEMS' named entity 'THEORETICAL STUDIES' named entity 'EFFECTS' named entity 'USED' named entity 'MAGNITUDES' named entity 'COMPOUND' named entity 'PYRIDINE N-OXIDE' named entity 'OBSERVED' named entity 'MEASUREMENTS' named entity 'ENERGIES' named entity 'RHF' named entity 'SYSTEM' named entity 'N-OXIDE' named entity 'HYDROGEN BOND' named entity 'FORMATION' named entity 'PYRIDINE N-OXIDE' named entity 'GAUSSIAN' named entity 'HAVE' named entity 'EXPERIMENTAL' named entity 'AQUEOUS' named entity 'TETRA' named entity 'INVESTIGATED' named entity 'CHLOROPYRIDINE' named entity 'ACIDS' named entity 'DETERMINED' named entity 'TYPE' named entity 'SOLVENTS' named entity 'HALO' named entity 'LEVELS' named entity 'FOUND' named entity 'CONSTANTS' named entity '283' named entity 'SET' named entity 'FORMED' named entity 'COMPLEXES' named entity 'TITRATION METHOD' named entity 'SOLVENT' named entity 'HYDROGEN BONDS' named entity 'RESULTS' named entity 'THESE' named entity 'ESTABLISH' named entity 'ACETONITRILE' named entity 'PYRIDINE N-OXIDES' named entity 'STABLE' named entity 'NON-' named entity 'POTENTIOMETRIC TITRATION'

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