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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

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

2005

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

744

Issue of the periodical within the volume

1

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

15

Pages from-to

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UT code for WoS article

000229657700043

EID of the result in the Scopus database

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