The isomers and conformers of some push-pull enamines studied by vibrational and NMR spectroscopy and by ab-initio calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F05%3A00022518" target="_blank" >RIV/60461373:22340/05:00022518 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

The isomers and conformers of some push-pull enamines studied by vibrational and NMR spectroscopy and by ab-initio calculations

Popis výsledku v původním jazyce

The isomers and conformers of six push-pull enamines: 3-dimethylamino-, 3-methylamino- and 3-amino-2-acetyl propenenitrile [(H3C)2N-CHaC(CN)(COCH3), H3C-NH-CHaC(CN)(COCH3) and H2N-CHaC(CN)(COCH3)] and 3-dimethylamino-, 3-methylaminoand 3-amino-2-methylsulfonyl propenenitrile [(H3C)2N-CHaC(CN)(SO2CH3), H3C-NH-CHaC(CN)(SO2CH3) and H2N-CHaC(CN)(SO2CH3)] have been studied experimentally by vibrational and NMR spectroscopy and theoretically by the ab initio calculations at MP2 level in 6-31G** basis set. TheIR and Raman spectra of all compounds as a solid and solute in various solvents have been recorded in the region 4000-50 cm-1. The NMR spectra were obtained in chloroform and DMSO at room temperature. All six compounds have been prepared by the same way. NMR spectra revealed that both dimethylamino compounds were prepared as a pure E isomers whereas in the case of methylamino compounds the 3-methylamino-2-methylsulfonyl propenenitrile was prepared also as a pure E isomer but 3-methylami

Název v anglickém jazyce

The isomers and conformers of some push-pull enamines studied by vibrational and NMR spectroscopy and by ab-initio calculations

Popis výsledku anglicky

The isomers and conformers of six push-pull enamines: 3-dimethylamino-, 3-methylamino- and 3-amino-2-acetyl propenenitrile [(H3C)2N-CHaC(CN)(COCH3), H3C-NH-CHaC(CN)(COCH3) and H2N-CHaC(CN)(COCH3)] and 3-dimethylamino-, 3-methylaminoand 3-amino-2-methylsulfonyl propenenitrile [(H3C)2N-CHaC(CN)(SO2CH3), H3C-NH-CHaC(CN)(SO2CH3) and H2N-CHaC(CN)(SO2CH3)] have been studied experimentally by vibrational and NMR spectroscopy and theoretically by the ab initio calculations at MP2 level in 6-31G** basis set. TheIR and Raman spectra of all compounds as a solid and solute in various solvents have been recorded in the region 4000-50 cm-1. The NMR spectra were obtained in chloroform and DMSO at room temperature. All six compounds have been prepared by the same way. NMR spectra revealed that both dimethylamino compounds were prepared as a pure E isomers whereas in the case of methylamino compounds the 3-methylamino-2-methylsulfonyl propenenitrile was prepared also as a pure E isomer but 3-methylami

Druh

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

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2005

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Svazek periodika

744

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

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Kód UT WoS článku

000229657700043

EID výsledku v databázi Scopus

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