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6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase

Ilya Ivanovich Marochkin 1
Ilya Ivanovich Marochkin
,  , 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Igor Fedorovich Shishkov 1
Igor Fedorovich Shishkov
, 
Yulia Vadimovna Novakovskaya 1
Yulia Vadimovna Novakovskaya
1 Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
10.1016/j.mencom.2024.06.024
Published 2024-06-19
Communication , Volume 34, Issue 4, 543-546
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Marochkin I. I. et al. 6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase // Mendeleev Communications. 2024. Vol. 34. No. 4. pp. 543-546.
GOST all authors (up to 50) Copy
Marochkin I. I., Sharanov P. Y., Kuznetsov V. V., Shishkov I. F., Novakovskaya Y. V. 6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase // Mendeleev Communications. 2024. Vol. 34. No. 4. pp. 543-546.
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TY - JOUR
DO - 10.1016/j.mencom.2024.06.024
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.06.024
TI - 6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase
T2 - Mendeleev Communications
AU - Marochkin, Ilya Ivanovich
AU - Sharanov, Pavel Yuryevich
AU - Kuznetsov, Vladimir Vladimirovich
AU - Shishkov, Igor Fedorovich
AU - Novakovskaya, Yulia Vadimovna
PY - 2024
DA - 2024/06/19
PB - Mendeleev Communications
SP - 543-546
IS - 4
VL - 34
ER -
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@article{2024_Marochkin,
author = {Ilya Ivanovich Marochkin and Pavel Yuryevich Sharanov and Vladimir Vladimirovich Kuznetsov and Igor Fedorovich Shishkov and Yulia Vadimovna Novakovskaya},
title = {6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase},
journal = {Mendeleev Communications},
year = {2024},
volume = {34},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.06.024},
number = {4},
pages = {543--546},
doi = {10.1016/j.mencom.2024.06.024}
}
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Marochkin, Ilya Ivanovich, et al. “6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase.” Mendeleev Communications, vol. 34, no. 4, Jun. 2024, pp. 543-546. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.06.024.

Keywords

1
5-diazabicyclo[3.1.0]hexane
BSSE correction.
cluster structures
gas electron diffraction
molecular structure

Abstract

Based on gas electron diffraction experiments supported by quantum chemical simulations, the molecular structure of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane (PhDBH) in the gas phase was determined, which is characterized by the puckering motion of the five-membered ring typical of bicyclo[3.1.0]- hexanes. It was found that the previously determined crystal packing is accompanied by a certain torsional twisting of the molecule, requiring activation energy. Based on the simulations of PhDBH clusters, it was shown that the energy is compensated by intermolecular interactions.

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