Structural and heat of formation studies of halogenated methyl hydro-peroxides
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.contributor.author | C. Mpellos | en |
| dc.contributor.author | Z. Salta | en |
| dc.contributor.author | E. Drougas | en |
| dc.date.accessioned | 2015-11-24T16:47:56Z | |
| dc.date.available | 2015-11-24T16:47:56Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9258 | |
| dc.rights | Default Licence | - |
| dc.subject | Computational characterization | en |
| dc.subject | Halomethyl hydro-peroxides | en |
| dc.subject | Methyl haloperoxides | en |
| dc.subject | Heat of formation | en |
| dc.title | Structural and heat of formation studies of halogenated methyl hydro-peroxides | en |
| heal.abstract | The computational characterization of a series of halomethyl hydro-peroxides, CHnX3 nOOH and the halomethyl haloperoxide isomeric structures, CHn+1X2 nOOX, (X = F, Cl, Br, I), is carried out using density functional theory techniques and ab initio electronic structure methods. The results show a considerable thermodynamic stability for some of these compounds and interesting structural trends and energy variations among the hydro-peroxides and between the hydro-peroxides and the haloperoxide isomers. The significant differences obtained in the relative stabilities and the heat of formation values for X = F to X = I and X = H, are discussed in terms of the induction effect of the halogen atoms present in the methylic group and the relative strength of the terminal O-X bond, X = F, Cl, Br, I, H, in correlation with the order of decreasing electronegativity. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.1016/j.chemphys.2010.03.026 | - |
| heal.identifier.secondary | http://blogs.sch.gr/vdrougas/files/2012/11/1.pdf | - |
| heal.journalName | Chemical Physics | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2010 | - |
| heal.publisher | Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
Αρχεία
Φάκελος/Πακέτο αδειών
1 - 1 of 1
Φόρτωση...
- Ονομα:
- license.txt
- Μέγεθος:
- 1.74 KB
- Μορφότυπο:
- Item-specific license agreed upon to submission
- Περιγραφή: