Journal of Molecular Structure, volume 1225, pages 129066

Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations

Publication typeJournal Article
Publication date2021-02-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor3.8
ISSN00222860
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
Abstract The molecular structure of 1,2-diethyldiaziridine was studied by gas-phase electron diffraction (GED) and quantum chemical calculations. Best fitting to GED experiment scattering intensities was obtained for three conformer model. The experimental structural parameters of most abundant conformer of 1,2-diethyldiaziridine are following (rh1 bond lengths in A, bond angles in degrees with 3σ in parentheses): r(N Ccycl), 1.446(4); r(N N), 1.492(5); r(C C), 1.528(3); r(N Cacycl), 1.459(6); ∠NCC, 112.3(11); ∠CNC, 114.7(6). The gas phase standard enthalpy of formation of 1,2-diethyldiaziridine was calculated using Gaussian-4 theory, giving the value of 148.3 ± 3.3 kJ/mol. 1H and 13C NMR spectra obtained in CDCl3 solution were compared with DFT predictions.

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Marochkin I. I. et al. Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations // Journal of Molecular Structure. 2021. Vol. 1225. p. 129066.
GOST all authors (up to 50) Copy
Marochkin I. I., Kuznetsov V. V., LI Z., Rykov A. N., Makhova N. N., Shishkov I. F., Kuznetsov V. V., RYKOV A. N., Makhova N. N. Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations // Journal of Molecular Structure. 2021. Vol. 1225. p. 129066.
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RIS Copy
TY - JOUR
DO - 10.1016/j.molstruc.2020.129066
UR - https://doi.org/10.1016%2Fj.molstruc.2020.129066
TI - Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations
T2 - Journal of Molecular Structure
AU - Marochkin, Ilya I
AU - Kuznetsov, Vladimir V.
AU - LI, ZHIDONG
AU - Rykov, Anatolii N
AU - Makhova, Nina N
AU - Shishkov, Igor F.
AU - Kuznetsov, V. V.
AU - RYKOV, A. N.
AU - Makhova, Nina N.
PY - 2021
DA - 2021/02/01 00:00:00
PB - Elsevier
SP - 129066
VL - 1225
SN - 0022-2860
ER -
BibTex
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BibTex Copy
@article{2021_Marochkin
author = {Ilya I Marochkin and Vladimir V. Kuznetsov and ZHIDONG LI and Anatolii N Rykov and Nina N Makhova and Igor F. Shishkov and V. V. Kuznetsov and A. N. RYKOV and Nina N. Makhova},
title = {Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations},
journal = {Journal of Molecular Structure},
year = {2021},
volume = {1225},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016%2Fj.molstruc.2020.129066},
pages = {129066},
doi = {10.1016/j.molstruc.2020.129066}
}
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