Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X = Cl, Br, I)
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T17:38:20Z | |
| dc.date.available | 2015-11-24T17:38:20Z | |
| dc.identifier.issn | 0026-8976 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/14480 | |
| dc.rights | Default Licence | - |
| dc.subject | effective core potentials | en |
| dc.subject | molecular calculations | en |
| dc.subject | nitryl chloride | en |
| dc.subject | rate constants | en |
| dc.subject | mrd-cl | en |
| dc.subject | clno2 | en |
| dc.subject | no2 | en |
| dc.subject | kinetics | en |
| dc.subject | density | en |
| dc.subject | iodine | en |
| dc.title | Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X = Cl, Br, I) | en |
| heal.abstract | A comparative study of isomers and conformers of halogen nitrites, XONO (X = Cl, Br, I), with particular emphasis on the I derivatives, has been carried out using high levels of electronic structure theory. All isomeric and conformeric structures and cis- to trans-conformational barriers were determined for each family. The nitryl halide isomers, XNO2, were calculated to be the lowest energy compounds. Interesting variations in the structural parameters, harmonic vibrational frequencies and stabilization energies were obtained on halogen substitution, that are particularly pronounced in the iodine family. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1080/00268970600822622 | - |
| heal.identifier.secondary | <Go to ISI>://000240108900016 | - |
| heal.identifier.secondary | http://www.tandfonline.com/doi/pdf/10.1080/00268970600822622 | - |
| heal.journalName | Molecular Physics | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2006 | - |
| heal.publisher | Taylor & Francis | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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