Molecular structure of 1,1',6,6'-tetraaza-7,7'-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations
Alexander V Belyakov
1
,
V. V. Kuznetsov
2
,
Galina S. Shimanskaya
1
,
Anatoly N. Rykov
3
,
Yulia V Novakovskaya
3
,
1
3
Publication type: Journal Article
Publication date: 2023-01-01
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
Abstract
The equilibrium molecular structure of 1,1',6,6'-tetraaza-7,7'-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 CDCl3 solution using 1D and 2D 1H and 13C 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 CDCl3 solution and in the solid state, in which the substance crystallizes in space group P1¯.
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Belyakov A. V. et al. Molecular structure of 1,1',6,6'-tetraaza-7,7'-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations // Mendeleev Communications. 2023. Vol. 33. No. 1. pp. 95-98.
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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',6,6'-tetraaza-7,7'-bi(bicyclo[4.1.0]heptane) in gas, solid and solution phases: GED, XRD and NMR data combined with quantum chemical calculations // Mendeleev Communications. 2023. Vol. 33. No. 1. pp. 95-98.
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TY - JOUR
DO - 10.1016/j.mencom.2023.01.030
UR - https://doi.org/10.1016/j.mencom.2023.01.030
TI - Molecular structure of 1,1',6,6'-tetraaza-7,7'-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 V
AU - Kuznetsov, V. V.
AU - Shimanskaya, Galina S.
AU - Rykov, Anatoly N.
AU - Goloveshkin, Alexander S.
AU - Novakovskaya, Yulia V
AU - Shishkov, Igor F.
PY - 2023
DA - 2023/01/01
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 95-98
IS - 1
VL - 33
SN - 0959-9436
SN - 1364-551X
ER -
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@article{2023_Belyakov,
author = {Alexander V Belyakov and V. V. Kuznetsov and Galina S. Shimanskaya and Anatoly N. Rykov and Alexander S. Goloveshkin and Yulia V Novakovskaya and Igor F. Shishkov},
title = {Molecular structure of 1,1',6,6'-tetraaza-7,7'-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 = {2023},
volume = {33},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {jan},
url = {https://doi.org/10.1016/j.mencom.2023.01.030},
number = {1},
pages = {95--98},
doi = {10.1016/j.mencom.2023.01.030}
}
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MLA
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Belyakov, Alexander V., et al. “Molecular structure of 1,1',6,6'-tetraaza-7,7'-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, Jan. 2023, pp. 95-98. https://doi.org/10.1016/j.mencom.2023.01.030.