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https://olympias.lib.uoi.gr/jspui/handle/123456789/9006Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Melissas, V. S. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T16:45:56Z | - |
| dc.date.available | 2015-11-24T16:45:56Z | - |
| dc.identifier.issn | 1463-9076 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9006 | - |
| dc.rights | Default Licence | - |
| dc.subject | plus clo reaction | en |
| dc.subject | ab-initio | en |
| dc.subject | relative energetics | en |
| dc.subject | vibrational-spectra | en |
| dc.subject | gaussian-2 theory | en |
| dc.subject | hbro2 isomers | en |
| dc.subject | 298 k | en |
| dc.subject | kinetics | en |
| dc.subject | bro | en |
| dc.subject | isomerization | en |
| dc.title | Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O+BrO reaction | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | Doi 10.1039/B302666n | - |
| heal.identifier.secondary | <Go to ISI>://000183914900011 | - |
| heal.identifier.secondary | http://pubs.rsc.org/en/content/articlepdf/2003/cp/b302666n | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2003 | - |
| heal.abstract | Ab initio quantum mechanical methods are employed to study methyl bromoperoxide and its isomers which are interesting intermediates in the reaction between methoxy radicals and bromine monoxide. Structural parameters, harmonic frequencies and relative energetics are calculated for all isomeric and conformeric forms. The CH3OOBr isomer is found to be the lowest energy structure followed by CH3OBrO while CH3BrO2 lies much higher in energy. The role of these isomers in the mechanism of the reaction CH3O + BrO is examined. Several transition state structures for the most important reaction channels are also investigated. | en |
| heal.publisher | Royal Society of Chemistry | en |
| heal.journalName | Physical Chemistry Chemical Physics | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Papayannis-2003-Quantum mechanical s.pdf | 253.44 kB | Adobe PDF | View/Open Request a copy |
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