Unimolekulární fragmentace CH3NH2: směrem k popisu mechanismu tvorby HCN

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Unimolecular fragmentation of CH3NH2: Towards a mechanistic description of HCN formation

Popis výsledku v původním jazyce

The mechanism of the consecutive fragmentation of methylamine, CH3NH2, is studied by means of neutralization-reionization mass spectrometry (NRMS), labeling experiments, and calculations employing density functional theory. It is shown that under the conditions of NRMS the fragmentations proceed by a radical mechanism that involves four distinct X-H bond cleavages (X = C, N). In the first step, a hydrogen atom is eliminated from the methyl group; next, homolytic cleavage of an N-H bond occurs. The so-formed CH2NH intermediate then, in competition, releases a hydrogen atom either from the nitrogen or the carbon part, resulting in the formation of the radicals H2CN. and HCNH., respectively. The reaction sequence is terminated by yet another homolytic bond cleavage to produce HCN. An alternative pathway proceeding by an initial 1,1-elimination of H-2 from the methyl group of CH3NH2, followed by a 1,1-elimination of H-2 from the amino function, is also considered, ...

Název v anglickém jazyce

Unimolecular fragmentation of CH3NH2: Towards a mechanistic description of HCN formation

Popis výsledku anglicky

The mechanism of the consecutive fragmentation of methylamine, CH3NH2, is studied by means of neutralization-reionization mass spectrometry (NRMS), labeling experiments, and calculations employing density functional theory. It is shown that under the conditions of NRMS the fragmentations proceed by a radical mechanism that involves four distinct X-H bond cleavages (X = C, N). In the first step, a hydrogen atom is eliminated from the methyl group; next, homolytic cleavage of an N-H bond occurs. The so-formed CH2NH intermediate then, in competition, releases a hydrogen atom either from the nitrogen or the carbon part, resulting in the formation of the radicals H2CN. and HCNH., respectively. The reaction sequence is terminated by yet another homolytic bond cleavage to produce HCN. An alternative pathway proceeding by an initial 1,1-elimination of H-2 from the methyl group of CH3NH2, followed by a 1,1-elimination of H-2 from the amino function, is also considered, ...

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

European Journal of Organic Chemistry

ISSN

1434-193X

e-ISSN

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Svazek periodika

15

Číslo periodika v rámci svazku

-

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

3304-3313

Kód UT WoS článku

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EID výsledku v databázi Scopus

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