Abstract
B3LYP/6-311++G** and MP2/6-311++G** calculations were used to analyze the interaction between thioperoxy radical (HSO) and ozone (O3) in gas-phase, which are of interest in atmospheric chemistry. The results showed that there were three equilibrium geometries (complexes Ⅰ, Ⅱ, and Ⅲ) at the B3LYP/6-311++G** level, but only one stable configuration (complexes Ⅱ) at MP2/6-311++G** level. And all the equilibrium geometries were confirmed to be stable states by analytical frequency computations. Complexes Ⅰ and Ⅲ use the 1H atom of HSO as proton donor and the terminal 4O atom of O3 as acceptor to form red shift hydrogen bond systems. However, complex Ⅱ uses the same proton donor and acceptor to form a blue shift hydrogen bond system. Interaction energies of the complexes corrected with basis set superposition error (BSSE) and zero point vibrational energy (ZPVE) lie in the range from -3.37 to -4.55 kJ·mol-1 at B3LYP/6-311++G** level. The natural bond orbital (NBO) and atoms in molecules (AIM) theories were also applied to explain the structures and the electron density topology properties of the three hydrogen bond complexes.
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.
