Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium
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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 existence of cation−cation π−π stacking in the 1,2,4-triazolium−dinitramide tetramer and 1,2,4-triazolium−chloride tetramer (two cations and two anions) is predicted based on the structures optimized using second-order perturbation theory (MP2). In the most stable tetramer structure of 1,2,4-triazolium−dinitramide, π−π stacking is formed with an interplane distance of ∼3.2 Å and a parallel displacement of ∼1.4 Å. In the most stable tetramer structure of 1,2,4-triazolium−chloride, π−π stacking is formed with an interplane distance of ∼2.9 Å and a parallel displacement of ∼1.0 Å.
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Reprinted (adapted) with permission from Journal of the American Chemical Society 130 (2008): 392, doi:10.1021/ja076406u. Copyright 2008 American Chemical Society.