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

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Vladimir Alexandrovich Palyulin 1
Vladimir Alexandrovich Palyulin
10.1016/j.mencom.2021.09.007
Published 2021-09-08
Communication , Volume 31, Issue 5, 612-614
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Pisarev S. A., Palyulin V. A. Conformational effects of 1,5,9-substitution in symmetric bicyclo[3.3.1]nonane analogues // Mendeleev Communications. 2021. Vol. 31. No. 5. pp. 612-614.
GOST all authors (up to 50) Copy
Pisarev S. A., Palyulin V. A. Conformational effects of 1,5,9-substitution in symmetric bicyclo[3.3.1]nonane analogues // Mendeleev Communications. 2021. Vol. 31. No. 5. pp. 612-614.
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TY - JOUR
DO - 10.1016/j.mencom.2021.09.007
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.09.007
TI - Conformational effects of 1,5,9-substitution in symmetric bicyclo[3.3.1]nonane analogues
T2 - Mendeleev Communications
AU - Pisarev, Sergey Anatol'evich
AU - Palyulin, Vladimir Alexandrovich
PY - 2021
DA - 2021/09/08
PB - Mendeleev Communications
SP - 612-614
IS - 5
VL - 31
ER -
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@article{2021_Pisarev,
author = {Sergey Anatol'evich Pisarev and Vladimir Alexandrovich Palyulin},
title = {Conformational effects of 1,5,9-substitution in symmetric bicyclo[3.3.1]nonane analogues},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.09.007},
number = {5},
pages = {612--614},
doi = {10.1016/j.mencom.2021.09.007}
}
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Pisarev, Sergey Anatol'evich, and Vladimir Alexandrovich Palyulin. “Conformational effects of 1,5,9-substitution in symmetric bicyclo[3.3.1]nonane analogues.” Mendeleev Communications, vol. 31, no. 5, Sep. 2021, pp. 612-614. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.09.007.

Keywords

ab initio computations
bicyclo[3.3.1]nonanes
conformational behaviour
conformational effects

Abstract

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.

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