Additional conformer observed in the microwave spectrum of methyl vinyl ketone
| Autor: | Brian C. Dian, David S. Wilcox, Amanda J. Shirar, Owen L. Williams |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Chemistry
General Physics and Astronomy Bond length chemistry.chemical_compound Crystallography symbols.namesake Fourier transform Computational chemistry Ab initio quantum chemistry methods Methyl vinyl ketone Alkane stereochemistry Atom symbols Physical and Theoretical Chemistry Conformational isomerism Microwave |
| Zdroj: | Chemical Physics Letters. 508:10-16 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2011.04.001 |
| Popis: | A chirped-pulse Fourier transform microwave spectrometer was used to record the rotational spectrum of methyl vinyl ketone (MVK, 3-butene-2-one). Two stable conformations were identified: the previously documented antiperiplanar (ap) conformer and synperiplanar (sp), which is reported for the first time in this microwave study. Methyl torsional analysis resulted in V3 barrier heights of 433.8(1) and 376.6(2) cm−1 for ap- and sp-MVK, respectively. Heavy atom isotopic species of both conformers were detected in natural abundance allowing bond lengths and angles of the molecular frames to be calculated through Kraitchman analysis. A comparison with ab initio calculations is included. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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