Investigation of Structural Properties of Heteropropellane Compounds by <i>ab initio</i> methods

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Duration: 3 min 30 s
Description: Molecular structure and relative stability of the ground state of [1.1.1] propellane, various [1.1.1] heteropropellane compounds and also their respective hydrogenated bicyclo compounds along with inversion barrier energy of nitrogen and its corresponding transition state in some of these compounds have been determined using ab initio molecular orbital and hybrid HF-density functional methods.
Ali Asghar Ebrahimi; Farzad Deyhimi; Hossein Roohi
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