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No Longer a Complex, Not Yet a Molecule: A Challenging Case of Nitrosyl O-Hydroxide, HOON.
MedLine Citation:
PMID:  23281577     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
HOON might be an elusive intermediate of atmospheric photochemical reactions of HONO or recombination of the parent nitrene HN and molecular oxygen. However, no reliable data on HOON structure and stability are available, and the nature of the O-O bond is not well understood. In this study, we used high-level single- [CCSD(T) and, CCSDTQ] and multi-reference [CASPT2, MR-AQCC] ab initio calculations to determine properties of HOON: geometry, harmonic and anharmonic vibrational frequencies, thermodynamic stability, and electronic structure. HOON has bonding minima only in the 1A´ electronic state that correspond to cis- and trans-conformers; trans-HOON is more stable by 6.4-8.5 kJ/mol. The O-O bond in trans-HOON is unusually long, R(O-O) = 1.89 Å, and weak, D(O-O) = 33.3 kJ/mol; however trans-HOON might be stable enough to be identified in cryogenic matri-ces. While the electronic structure of the NO moiety in HOON most re-sembles nitric oxide, some nitrene character as well nitrosyl cation character are also important, therefore the current name of HOON, hydroperoxynitrene, is misleading; instead, we propose the name 'nitrosyl O-hydroxide' or 'isonitrosyl hydroxide'.
Authors:
Marat R Talipov; Qadir K Timerghazin; Rustam Lutfullovich Safiullin; Sergey L Khursan
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-2
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-3     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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