Quantenchemische Beiträge zur Chemie der Kohlensäurederivate

• Published in: Zeitschrift für Chemie
• Main Author: Schädler, Hans‐Dieter
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 1988
• Subjects: Carbonic acid
• Online Access: http://dx.doi.org/10.1002/zfch.19880280803; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fzfch.19880280803; https://onlinelibrary.wiley.com/doi/pdf/10.1002/zfch.19880280803

Abstract Quantum chemical calculations are aible to clarify complex and concurrent mechanisms of the reaction of σ 3 ‐carbonic acid derivatives. MNDO and ab initio calculations have been carried out on alternative transformation mechanisms. It has been shown that under certain circumstances the well believed elimination‐addition transformation is converted in an addition‐elimination manner. Now the kinetic stereoelectronic effect can explain the decomposition direction of the tetraedrical intermediat. Otherwise intermolecular proton transfer is the first step of elimination‐addition process instead of the sometimes formulated intramolecular [1, 3]‐Hydrogen rearrangement.