Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers
| dc.contributor.author | D.K. Papayannis, | en |
| dc.contributor.author | V.S. Melissas, | en |
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.date.accessioned | 2015-11-24T16:47:58Z | |
| dc.date.available | 2015-11-24T16:47:58Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9263 | |
| dc.rights | Default Licence | - |
| dc.subject | Iodine peroxides | en |
| dc.subject | Effective-core-potential | en |
| dc.subject | Polarization functions | en |
| dc.title | Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers | en |
| heal.abstract | Two different effective-core-potential methodologies, augmented with extra polarization functions are used at the MP2 level of theory to investigate the isomers of I-containing peroxides of the type XOOI, XIO2, IXO2, XOIO and IOXO (X=Cl, Br, I). The reliability of the results is checked against the all-electron calculations of Misra and Marshall [J. Phys. Chem. A, 102 (1998) 9056] for the IOOI family. Contrary to what has been well established for the chlorine and bromine analogs, the present study confirms the interesting observation that the I-containing peroxide isomers, XOOI, are not the most stable structures in each subfamily. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.secondary | http://www.sciencedirect.com/science/article/pii/S0166128003001076 | - |
| heal.journalName | Journal of Molecular Structure: THEOCHEM | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2003 | - |
| 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: