The conformational potential energy surface of IOONO and the isomerization and decomposition processes |
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| Affiliation: | 1. Department of Science and Technology of Materials, University of Ioannina, 45110 Ioannina, Greece;2. Department of Chemistry, Physical Chemistry Laboratory, University of Ioannina, Dourati, 45110 Ioannina, Greece;1. Department of Polymer Science and Engineering, Inha University, Incheon 22212, Republic of Korea;2. Department of Polymer Science and Engineering, Sungkyunkwan University, Suwon 16419, Republic of Korea;3. School of Civil, Environmental and Chemical Engineering, RMIT University, Melbourne, Victoria 3000, Australia;1. Department of Animal and Human Physiology, School of Biology, University of Athens, University Campus, Athens 157 84, Greece;2. Department of Medicinal Chemistry, School of Pharmacy, University of Athens, Athens 157 71, Greece;1. School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110 067, India;2. School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110 067, India;1. Department of Chemistry, University of Alabama at Birmingham, Birmingham, AL 35294, USA;2. Department of Biochemistry and Molecular Genetics, University of Alabama at Birmingham, Birmingham, AL 35294, USA;3. Department of Medicine, University of Alabama at Birmingham, Birmingham, AL 35294, USA;4. Department of Surgery, University of Alabama at Birmingham, Birmingham, AL 35294, USA;5. Department of Vision Sciences, University of Alabama at Birmingham, Birmingham, AL 35294, USA;6. Department of Surgical Oncology, University of Illinois, Chicago, IL 60612, USA |
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| Abstract: | The conformational potential energy surface of iodine peroxy nitrite was investigated using high levels of electronic structure theory. Two minimum energy conformers and five energy maxima have been determined. The comparison with other peroxy nitrites shows interesting correlations with the internal rotational barriers of the Cl, Br analogues and with peroxynitrous acid. Distinct transition states for the isomerization to iodine nitrate and the scission of the peroxy bond have been calculated. Finally, the thermochemistry of IOONO and IONO2 has been reconsidered. |
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