About: MNDO-PM3 study of the early stages of aniline oxidative polymerization

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Teoretický přístup ke studiu mechanismu polymerace anilinu je založen na MNDO-PM3 semi-empirických kvantově-mechanických výpočtech reakčního tepla při tvorbě dimerů a trimerů jako meziproduktů polymerace anilinu. Byla analyzována oxidace anilinu ve vodném prostředí bez přídavku kyseliny. Bylo ukázáno, že reaktivním elektrofilním prvkem generovaným při oxidaci anilinu s dvouelektronovým oxidantem, peroxydvojsíranem amonným, je v počáteční fázi polymerace anilinový nitreniový kation. Byl studován vliv protonace na oxidovatelnost anilinu a reakčních meziproduktů. (cs) The theoretical approach to the study of aniline polymerization mechanism has been based on the MNDO-PM3 semi-empirical quantum chemical computations of the heat of formation of aniline dimer and trimer intermediates. The oxidation in aqueous medium without added acid is analyzed. The aniline nitrenium cation is proposed to be the reactive electrophilic species generated by the oxidation of aniline with a two-electron oxidant, ammonium peroxydisulfate, in the initiation phase. 4-Aminodiphenylamine and its fully oxidized form, N-phenyl-1,4-benzoquinonediimine, are the main dimeric products. 2-Aminodiphenylamine and its fully oxidized form, N-phenyl-1,2-benzoquinonediimine, are the most important side products of aniline dimerization. The influence of protonation on the oxidizability of aniline and reaction intermediates was studied. The theoretical approach to the study of aniline polymerization mechanism has been based on the MNDO-PM3 semi-empirical quantum chemical computations of the heat of formation of aniline dimer and trimer intermediates. The oxidation in aqueous medium without added acid is analyzed. The aniline nitrenium cation is proposed to be the reactive electrophilic species generated by the oxidation of aniline with a two-electron oxidant, ammonium peroxydisulfate, in the initiation phase. 4-Aminodiphenylamine and its fully oxidized form, N-phenyl-1,4-benzoquinonediimine, are the main dimeric products. 2-Aminodiphenylamine and its fully oxidized form, N-phenyl-1,2-benzoquinonediimine, are the most important side products of aniline dimerization. The influence of protonation on the oxidizability of aniline and reaction intermediates was studied. (en)
Title	MNDO-PM3 study of the early stages of aniline oxidative polymerization MNDO-PM3 studium raných stádií oxidativní polymerace anilinu (cs) MNDO-PM3 study of the early stages of aniline oxidative polymerization (en)
skos:prefLabel	MNDO-PM3 study of the early stages of aniline oxidative polymerization MNDO-PM3 studium raných stádií oxidativní polymerace anilinu (cs) MNDO-PM3 study of the early stages of aniline oxidative polymerization (en)
skos:notation	RIV/61389013:_____/06:00042313!RIV07-AV0-61389013
http://linked.open.../vavai/riv/strany	1407;1426
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400500504), P(IAA4050313), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Stejskal, Jaroslav Trchová, Miroslava
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	486018
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/06:00042313
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	aniline; aniline oligomers; conducting polymers (en)
http://linked.open.../riv/klicoveSlovo	conducting polymers aniline aniline oligomers
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[A407636013D5]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Spectroscopic study of molecular self-ordering in conducting polymers Conducting polymer nanofilms
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	71
http://linked.open...iv/tvurceVysledku	Ciric-Marjanovic, G. Stejskal, Jaroslav Trchová, Miroslava
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	0010-0765
number of pages	20 (xsd:int)

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