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ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers.
- Source :
-
The journal of physical chemistry. A [J Phys Chem A] 2008 Oct 09; Vol. 112 (40), pp. 9623-7. Date of Electronic Publication: 2008 Sep 09. - Publication Year :
- 2008
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Abstract
- High level ab initio electronic structure calculations at the coupled cluster level with a correction for triples (CCSD(T)) extrapolated to the complete basis set limit have been made for the thermodynamics of the Cl2O2 isomers: ClClO2, ClOOCl, and ClOClO. The ClClO2 isomer is predicted to be the most stable isomer and is more stable than ClOOCl by 3.1 kcal/mol at 298 K. The ClOClO isomer is less stable than ClOOCl by 8.3 kcal/mol at 298 K. The weakest bond in ClClO2 is the Cl-Cl bond with a bond dissociation energy (BDE) of 24.4 kcal/mol, and the smallest BDE in ClOOCl is the O-O bond with a value of 18.0 kcal/mol. The smallest BDE in ClOClO is for the central O-Cl bond with a BDE of 9.7 kcal/mol. Electronic transitions were calculated with the equations of motion EOM-CCSD method. The calculations clearly demonstrate that singlet states of ClClO2 absorb to longer wavelengths in the visible than do the singlet states of ClOOCl as does ClOClO.
Details
- Language :
- English
- ISSN :
- 1520-5215
- Volume :
- 112
- Issue :
- 40
- Database :
- MEDLINE
- Journal :
- The journal of physical chemistry. A
- Publication Type :
- Editorial & Opinion
- Accession number :
- 18778040
- Full Text :
- https://doi.org/10.1021/jp806220r