Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers

 
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2003 (EN)
Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers (EN)

D.K. Papayannis, (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
D.K. Papayannis, (EN)

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)

Iodine peroxides (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Journal of Molecular Structure: THEOCHEM (EN)

English

2003


Elsevier (EN)



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