Abstract
The electronic structure of methylene peroxide is a balance between zwitterionic and biradical valence structures. In this work we study how this balance is changed by an aqueous solvent, and what effect this has on the nuclear structure. A combined quantum chemical statistical mechanical method with an explicit representation of the solvent is used. The multiconfigurational quantum chemical method used, is very similar in quality to the complete active space self-consistent-field (CASSCF) method. The optimized structure of methylene peroxide in aqueous solution is reported along with properties of the solvation such as radial distribution functions for the surrounding water. The solvent increases the contribution from the zwitterionic form in the wave function. Moreover the lowest energy absorption of methylene peroxide in water is computed. Our best estimate is 2.94 eV.
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.
