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Conference Proceeding

Publication Date


Publication Title

American Chemical Society National Meeting


The Linnett Double Quartet (LDQ) (1) and Bohr Orbit Bonding (BOB) (2) methods were used to accurately represent the spin density distribution for superoxide (O2 -) and hydroperoxyl radical (HO2). These structural pictures were superimposed on the spin density plot produced by DFT. The Valency Interaction Formula (VIF) method (3) was also applied to these molecules and it matched the NBOs from NBO analysis of DFT results. The interaction between O2 - and H2O were analyzed and the stronger basicity of the beta-spin electrons of superoxide was identified by looking at the LDQ structure and confirmed with NBO analysis. The bond formation of a proton with O2 - was predicted with the VIF method. The Keq found experimentally by Bielski et al. (4) for the reaction HO2 + H2O ⇋ O2 - + H3O was further supported by DFT computations from this research.




This poster was presented at the spring 2024 American Chemical Society National Meeting.

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Conference Proceeding

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Chemistry Commons