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Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases

Alexander Vasil'evich Belyakov 1
Alexander Vasil'evich Belyakov
, 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Nadezhda S Kormilitsina 1
Nadezhda S Kormilitsina
, 
Galina Stanislavovna Shimanskaya 1
Galina Stanislavovna Shimanskaya
, 
Anatoly Nikolaevich Rykov 3
Anatoly Nikolaevich Rykov
, 
Andrey Sergeevich Dmitrenok 2
Andrey Sergeevich Dmitrenok
, 
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
10.1016/j.mencom.2023.09.021
Published 2023-09-01
Communication , Volume 33, Issue 5, 653-656
3
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Belyakov A. V. et al. Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 653-656.
GOST all authors (up to 50) Copy
Belyakov A. V., Kuznetsov V. V., Kormilitsina N. S., Shimanskaya G. S., Rykov A. N., Dmitrenok A. S., Novakovskaya Y. V., Shishkov I. F. Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 653-656.
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TY - JOUR
DO - 10.1016/j.mencom.2023.09.021
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.021
TI - Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases
T2 - Mendeleev Communications
AU - Belyakov, Alexander Vasil'evich
AU - Kuznetsov, Vladimir Vladimirovich
AU - Kormilitsina, Nadezhda S
AU - Shimanskaya, Galina Stanislavovna
AU - Rykov, Anatoly Nikolaevich
AU - Dmitrenok, Andrey Sergeevich
AU - Novakovskaya, Yulia Vadimovna
AU - Shishkov, Igor Fedorovich
PY - 2023
DA - 2023/09/01
PB - Mendeleev Communications
SP - 653-656
IS - 5
VL - 33
ER -
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@article{2023_Belyakov,
author = {Alexander Vasil'evich Belyakov and Vladimir Vladimirovich Kuznetsov and Nadezhda S Kormilitsina and Galina Stanislavovna Shimanskaya and Anatoly Nikolaevich Rykov and Andrey Sergeevich Dmitrenok and Yulia Vadimovna Novakovskaya and Igor Fedorovich Shishkov},
title = {Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.021},
number = {5},
pages = {653--656},
doi = {10.1016/j.mencom.2023.09.021}
}
MLA
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Belyakov, Alexander Vasil'evich, et al. “Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases.” Mendeleev Communications, vol. 33, no. 5, Sep. 2023, pp. 653-656. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.021.

Keywords

3
3-pentamethylenediaziridine
gas-phase electron diffraction
GED
molecular structure
NMR spectra
PMDA clusters.

Abstract

The equilibrium molecular structure of the 3,3-penta-methylenediaziridine (PMDA) molecule in the gas phase was determined by gas-phase electron diffraction in combination with quantum chemical calculations up to the CCSD(T)-AE/cc-pwCVQZ level and estimation of the mean amplitudes and anharmonic vibrational corrections using quadratic and cubic force fields. 1D and 2D 1H and 13C NMR spectra of PMDA in a CDCl3 solution recorded at different temperatures revealed the temperature dependence of the chemical shifts of NH protons. Nonempirical simulations of small PMDA clusters, carried out at the DFT-B3LYP/6-31++G(2d,p) level, enabled us to suggest an interpretation of the NMR data

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