Konfirmační a izomerizační studie 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrilu za použití NMR a vibračních spekter, RTG analýzy a ab initio výpočtů

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F08%3A00020692" target="_blank" >RIV/60461373:22340/08:00020692 - 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

Conformational and isomerizational studies of 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile using NMR and vibrational spectra, X-ray analysis and ab initio calculations

Popis výsledku v původním jazyce

The IR, Raman and NMR spectra of 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile (DMHSP) [(H3C)(2)N-NH-CH=C(CN) (SO2CH3)] as a solid and in different solvents were measured. The spectra and X-ray analysis revealed that DMHSP was prepared as a pure E-isomer and E-syn conformer with the syn orientation of N,N-dimethylhydrazino group towards the C=C double bond in the solid state. Due to the low barrier practically free isomerization process occurred in solutions at room temperature. DMHSP exists in more polar solvents as pure E-isomer in conformational equilibrium between E-syn and E-anti but in a less polar solvent the presence of Z-isomer was observed as well. From the IR and NMR temperature dependence spectra in polar solvents the energy difference between E-anti and E-syn of Delta H = 2.3 +/- 0.9 kJ/mol and Delta H = 3.2 +/- 0.4 kJ/mol, respectively, was estimated with the syn one being more stable. The geometries and relative energies of possible conformers of DMHSP were eva

Název v anglickém jazyce

Conformational and isomerizational studies of 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile using NMR and vibrational spectra, X-ray analysis and ab initio calculations

Popis výsledku anglicky

The IR, Raman and NMR spectra of 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile (DMHSP) [(H3C)(2)N-NH-CH=C(CN) (SO2CH3)] as a solid and in different solvents were measured. The spectra and X-ray analysis revealed that DMHSP was prepared as a pure E-isomer and E-syn conformer with the syn orientation of N,N-dimethylhydrazino group towards the C=C double bond in the solid state. Due to the low barrier practically free isomerization process occurred in solutions at room temperature. DMHSP exists in more polar solvents as pure E-isomer in conformational equilibrium between E-syn and E-anti but in a less polar solvent the presence of Z-isomer was observed as well. From the IR and NMR temperature dependence spectra in polar solvents the energy difference between E-anti and E-syn of Delta H = 2.3 +/- 0.9 kJ/mol and Delta H = 3.2 +/- 0.4 kJ/mol, respectively, was estimated with the syn one being more stable. The geometries and relative energies of possible conformers of DMHSP were eva

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

2008

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

891

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

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Kód UT WoS článku

000261537800030

EID výsledku v databázi Scopus

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