Isomery a konformery dvou "push-pull" hydrazinů studované pomocí NMR a vibrační spektroskopie a ab-initio výpočtů

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F07%3A00019344" target="_blank" >RIV/60461373:22340/07:00019344 - 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

Isomers and conformers of two push-pull hydrazines studied by NMR and vibrational spectroscopy and by ab initio calculations

Popis výsledku v původním jazyce

The isomers and conformers of two push-pull hydrazines: 3-N,N-dimethylhydrazino-2-acetyl propenenitrile [(H3C)(2)N-NH-CH= C(CN)(COCH3)] (DMHAP) and 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile [(H3C)(2)N-NH-CH=C(CN)(SO2CH3)] (DMHSP) have beenstudied experimentally by NMR and vibrational spectroscopy and theoretically by the ab initio calculations at MP2 level in 6-31G** basis set. The IR and Raman spectra of both compounds as a solid and solute in various solvents have been recorded. The NMRspectra were obtained in chloroform and DMSO at room temperature. Both compounds have been prepared by the same way. NMR spectra revealed that DMHAP was prepared as a pure Z-isomer whereas in the case of DMHSP a pure E-isomer was obtained. Due to the low barrier for both compounds practically free isomerisation process occurred in the solutions but in opposite directions. Whereas DMHAP exists in the solid state and in the less polar solvent as Z-isomer, in more polar solvents the appear

Název v anglickém jazyce

Isomers and conformers of two push-pull hydrazines studied by NMR and vibrational spectroscopy and by ab initio calculations

Popis výsledku anglicky

The isomers and conformers of two push-pull hydrazines: 3-N,N-dimethylhydrazino-2-acetyl propenenitrile [(H3C)(2)N-NH-CH= C(CN)(COCH3)] (DMHAP) and 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile [(H3C)(2)N-NH-CH=C(CN)(SO2CH3)] (DMHSP) have beenstudied experimentally by NMR and vibrational spectroscopy and theoretically by the ab initio calculations at MP2 level in 6-31G** basis set. The IR and Raman spectra of both compounds as a solid and solute in various solvents have been recorded. The NMRspectra were obtained in chloroform and DMSO at room temperature. Both compounds have been prepared by the same way. NMR spectra revealed that DMHAP was prepared as a pure Z-isomer whereas in the case of DMHSP a pure E-isomer was obtained. Due to the low barrier for both compounds practically free isomerisation process occurred in the solutions but in opposite directions. Whereas DMHAP exists in the solid state and in the less polar solvent as Z-isomer, in more polar solvents the appear

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

2007

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

834-836

Číslo periodika v rámci svazku

SI

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

284-293

Kód UT WoS článku

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EID výsledku v databázi Scopus

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