Localized Charge Distributions. II. An Interpretation of the Barriers to Internal Rotation in H2O2
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
The INDO geometry optimized H20 2 barriers are analyzed with localized molecular orbitals and findings from an earlier study of CzH 6• Emphasis is placed on the slight delocalization of an orbital onto bonds coplanar with its largest amplitude and accompanying nodal properties. The cis barrier is found to arise from HH interferences in the OH orbitals. The trans barrier is found to arise from 00 interferences in lone pairs roughly trans to OH bonds in the equilibrium molecule. An explanation for the incorrect INDO H 202 frozen frame barrier is also offered.
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Reprinted (adapted) with permission from Journal of the American Chemical Society 94 (1972): 4818, doi:10.1021/ja00769a004. Copyright 1972 American Chemical Society.