Эта публикация цитируется в 2 статьях

Communications

Conformational effects of 1,5,9-substitution in symmetric bicyclo[3.3.1]nonane analogues

S. A. Pisarev, V. A. Palyulin

Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Аннотация: The high-level ab initio calculations on several derivatives of bicyclo[3.3.1]nonane, 1-aza- and 1,5-diazabicyclo[3.3.1]-nonanes show the ‘double chair’ (CC) conformer as optimal for all of them, dominating over the ‘boat–chair’ (BC) form. Conformational effects of several substitution types involving positions 1, 5 and 9 are quantified, and their values are found rather transferable.

Ключевые слова: conformational behaviour, bicyclo[3.3.1]nonanes, conformational effects, ab initio computations.

Язык публикации: английский

DOI: 10.1016/j.mencom.2021.09.007

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