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https://olympias.lib.uoi.gr/jspui/handle/123456789/10159Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | E. Drougas, | en |
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.date.accessioned | 2015-11-24T16:54:28Z | - |
| dc.date.available | 2015-11-24T16:54:28Z | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/10159 | - |
| dc.rights | Default Licence | - |
| dc.subject | methyl iodoperoxide, isomers, conformers | en |
| dc.title | Computational investigation of isomeric and conformeric structures of methyl iodoperoxide | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | 10.1139/v04-156 | - |
| heal.identifier.secondary | http://www.nrcresearchpress.com/doi/abs/10.1139/v04-156#.UtPTdvu2aho | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2005 | - |
| heal.abstract | Quantum mechanical electronic structure methods are employed to investigate the isomeric and conformeric stuctures of methyl iodoperoxide. Optimized geometries and harmonic vibrational frequencies are calculated at the MP2 level of theory using two types of basis sets, the 6-311G(d,p) for all atoms and the 6-311G(d,p) combined with the LANL2DZ relativistic ECP procedure for iodine. Refinement of the energetics has been accomplished by performing single-point CCSD(T) calculations. Five isomers were determined in total among which iodomethyl hydroperoxide (ICH2OOH) is found to be the lowest energy structure. Conformational barriers and transition states that connect the isomeric forms have been characterized.Key words: methyl iodoperoxide, isomers, conformers. | en |
| heal.publisher | Canadian Science Publishing | en |
| heal.journalName | Canadian Journal of Chemistry | 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 | |
|---|---|---|---|---|
| Mylona-Kosmas-2005-Computational investigation.pdf | 219.26 kB | Adobe PDF | View/Open Request a copy |
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