Conformational studies of aliphatic secondary ozonides (propene, 1-butene and 1-heptene) by means of FTIR spectroscopy

• Autorzy: Ruta Bariseviciute , Justinas Ceponkus , Alytis Gruodis , Valdas Sablinskas
• Języki publikacji: EN

Abstrakty

EN

Ozonization reaction of simple alkenes was studied by means of FT infrared absorption gas spectroscopy. The reaction was performed at 95 K in neat films of the reactants. IR absorption spectra of the gaseous products were recorded. The spectra were analyzed combining experimental results with theoretical calculations performed at B3LYP 6-311++G (3df, 3pd) level. We found that among all theoretically predicted conformers of propene secondary ozonide, only one which has the O-O half-chair configuration for the five membered ring and the radical attached in the equatorial position was present in the sample. Samples of 1-butene and 1-heptene secondary ozonides consist from two conformers of very similar energy (ΔH=0.3 kJ/mol). The most stable conformer for both ozonides is the one with O-O half-chair configuration of the five membered ring and the radical attached in equatorial position and the aliphatic chain in gauche position. The second stable conformer has the aliphatic chain in anti position.

Słowa kluczowe

EN

Ozonization; conformational analysis; secondary ozonides; IR spectroscopy

• Czasopismo: Open Chemistry
• Rocznik: 2006
• Tom: 4
• Numer: 4
• Strony: 578-591

Daty

wydano

2006-12-01

online

2006-12-01

Twórcy

autor

Ruta Bariseviciute

• Department of General Physics and Spectroscopy, Vilnius University, Vilnius, 01513, Lithuania

autor

Justinas Ceponkus

• Department of General Physics and Spectroscopy, Vilnius University, Vilnius, 01513, Lithuania

autor

Alytis Gruodis

• Department of General Physics and Spectroscopy, Vilnius University, Vilnius, 01513, Lithuania

autor

Valdas Sablinskas

• Department of General Physics and Spectroscopy, Vilnius University, Vilnius, 01513, Lithuania,

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Identyfikatory

DOI

10.2478/s11532-006-0031-3