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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F09%3A00021872" target="_blank" >RIV/60461373:22340/09:00021872 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

The IR, Raman and NMR spectra of 3-N,N-dimethylhydrazino-2-acetyl propenenitrile (DMHAP) [(H3C)(2) N-NH-CH=C(CN)(COCH3)] were measured. X-ray analysis revealed that DMHAP exists in solid state as ZZa conformer Vibrational and NMR spectra confirmed the existence of only one ZZa conformer with in intramolecular hydrogen bond in less polar solvents and next two EZa and EZs conformers of E-isomer with Z-orientation of acetyl group and anti and syn orientation of dimethylhydrazino group in more polar environments. The observed IR and Raman bands were compared with harmonic vibrational frequencies, calculated using ab initio MP2 and DFT/B3LYP methods in 6-31G** basis set, and assigned on the basis of potential energy distribution. In addition. the geometriesand relative energies of the possible isomers and conformers of DMHAP were also evaluated on the same levels and compared with the X-ray data. The influence of environment polarity on this conformational equilibrium is discussed with res

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CB - Analytical chemistry, separation

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2009

Confidentiality

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

Name of the periodical

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

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Volume of the periodical

938

Issue of the periodical within the volume

1-3

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

14

Pages from-to

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UT code for WoS article

000272896300016

EID of the result in the Scopus database

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