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Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study

Ilya Ivanovich Marochkin 1
Ilya Ivanovich Marochkin
, 
Ekaterina Petrovna Altova 1
Ekaterina Petrovna Altova
, 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Anatoly Nikolaevich Rykov 1
Anatoly Nikolaevich Rykov
, 
Igor Fedorovich Shishkov 1
Igor Fedorovich Shishkov
10.1016/j.mencom.2022.07.015
Published 2022-07-01
Communication , Volume 32, Issue 4, 474-477
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Marochkin I. I. et al. Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 474-477.
GOST all authors (up to 50) Copy
Marochkin I. I., Altova E. P., Kuznetsov V. V., Rykov A. N., Shishkov I. F. Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 474-477.
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TY - JOUR
DO - 10.1016/j.mencom.2022.07.015
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.015
TI - Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study
T2 - Mendeleev Communications
AU - Marochkin, Ilya Ivanovich
AU - Altova, Ekaterina Petrovna
AU - Kuznetsov, Vladimir Vladimirovich
AU - Rykov, Anatoly Nikolaevich
AU - Shishkov, Igor Fedorovich
PY - 2022
DA - 2022/07/01
PB - Mendeleev Communications
SP - 474-477
IS - 4
VL - 32
ER -
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@article{2022_Marochkin,
author = {Ilya Ivanovich Marochkin and Ekaterina Petrovna Altova and Vladimir Vladimirovich Kuznetsov and Anatoly Nikolaevich Rykov and Igor Fedorovich Shishkov},
title = {Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Jul},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.015},
number = {4},
pages = {474--477},
doi = {10.1016/j.mencom.2022.07.015}
}
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Marochkin, Ilya Ivanovich, et al. “Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study.” Mendeleev Communications, vol. 32, no. 4, Jul. 2022, pp. 474-477. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.015.

Keywords

anti-boat and gauche-boat conformers
diazabicyclo[3.1.0]hexanes
diaziridines
enthalpy of formation
gas electron diffraction structure
synthesis

Abstract

The molecular structure and conformational composition of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane were determined by gas phase electron diffraction and quantum chemical calculations. The gas phase electron diffraction data were well reproduced for the mixture of two conformers with anti-boat and gauche-boat mutual ring orientation having 15 and 85% relative abundance, respectively. The standard enthalpy of formation of substance under study was calculated using atomization reactions, yielding value of 307.9 ± 3.3 kJ mol-1 in gas phase.

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