Abstract
The formation of bimolecular complexes of HOOOH and the HOOO radical with sulfuric acid (H2SO4–HOOOH, H2SO4–HOOO) has been investigated by using DFT (B3LYP/6-311++G(3df,3pd)) and CCSD(T)-F12 methods. For the first time the structures and the binding energies (BEs) for the various isomeric hydrogen-bonded complexes have been reported. The results reveal an unusually stable H2SO4–HOOOH eight-membered ring structure with two relatively strong hydrogen bonds, and with a calculated BE (CCSD(T)-F12) of 12.7kcalmol−1. This is equivalent to the BE in the H2SO4–HOOH complex investigated at the same theoretical level. The complexation of HOOO with H2SO4 stabilizes this metastable polyoxide intermediate by about 10.0kcalmol−1.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
