Home / Publications / Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations

Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations

Alexander Vasil'evich Belyakov 1
Alexander Vasil'evich Belyakov
, 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Galina Stanislavovna Shimanskaya 1
Galina Stanislavovna Shimanskaya
, 
Anatoly Nikolaevich Rykov 3
Anatoly Nikolaevich Rykov
, 
Alexander Sergeyevich Goloveshkin 4
Alexander Sergeyevich Goloveshkin
, 
Yulia Vadimovna Novakovskaya 3
Yulia Vadimovna Novakovskaya
, 
Igor Fedorovich Shishkov 3
Igor Fedorovich Shishkov
1 St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russian Federation
3 Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
4 A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation
10.1016/j.mencom.2023.01.030
Published 2022-12-26
Communication , Volume 33, Issue 1, 95-98
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Belyakov A. V. et al. Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations // Mendeleev Communications. 2022. Vol. 33. No. 1. pp. 95-98.
GOST all authors (up to 50) Copy
Belyakov A. V., Kuznetsov V. V., Shimanskaya G. S., Rykov A. N., Goloveshkin A. S., Novakovskaya Y. V., Shishkov I. F. Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations // Mendeleev Communications. 2022. Vol. 33. No. 1. pp. 95-98.
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TY - JOUR
DO - 10.1016/j.mencom.2023.01.030
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.01.030
TI - Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations
T2 - Mendeleev Communications
AU - Belyakov, Alexander Vasil'evich
AU - Kuznetsov, Vladimir Vladimirovich
AU - Shimanskaya, Galina Stanislavovna
AU - Rykov, Anatoly Nikolaevich
AU - Goloveshkin, Alexander Sergeyevich
AU - Novakovskaya, Yulia Vadimovna
AU - Shishkov, Igor Fedorovich
PY - 2022
DA - 2022/12/26
PB - Mendeleev Communications
SP - 95-98
IS - 1
VL - 33
ER -
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@article{2022_Belyakov,
author = {Alexander Vasil'evich Belyakov and Vladimir Vladimirovich Kuznetsov and Galina Stanislavovna Shimanskaya and Anatoly Nikolaevich Rykov and Alexander Sergeyevich Goloveshkin and Yulia Vadimovna Novakovskaya and Igor Fedorovich Shishkov},
title = {Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations},
journal = {Mendeleev Communications},
year = {2022},
volume = {33},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.01.030},
number = {1},
pages = {95--98},
doi = {10.1016/j.mencom.2023.01.030}
}
MLA
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Belyakov, Alexander Vasil'evich, et al. “Molecular structure of 1,1\textitЫ{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations.” Mendeleev Communications, vol. 33, no. 1, Dec. 2022, pp. 95-98. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.01.030.
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Keywords

$\mathrm{CDCl_3}$ solution
1
1\textit{'}
6
6\textit{'}-tetraaza-7
7\textit{'}-bi(bicyclo[4.1.0]heptane)
conformational analysis
gas and solid phases
GED
NMR
quantum chemical simulations.
XRD

Abstract

The equilibrium molecular structure of 1,1\textit{'},6,6\textit{'}-tetraaza-7,7\textit{'}-bi(bicyclo[4.1.0]heptane) in the gas phase has been determined from the data of the gas phase electron diffraction method using quantum chemical calculations up to the RI-MP2/def2-QZVPP level of theory. Structure studies were also carried out in $\mathrm{CDCl_3}$ solution using 1D and 2D $\mathrm{^{1}H}$ and $\mathrm{^{13}C}$ NMR spectroscopy and in the solid state using X-ray diffraction analysis. In the gas phase, three conformers of the molecule have been identified, while only one conformer is present in the $\mathrm{CDCl_3}$ solution and in the solid state, in which the substance crystallizes in space group $P\overline{1}$.

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