Аннотация:
The molecular structure and conformational composition of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane were determined by gas phase electron diffraction and quantum chemical calculations. The gas phase electron diffraction data were well reproduced for the mixture of two conformers with anti-boat and gauche-boat mutual ring orientation having 15 and 85% relative abundance, respectively. The standard enthalpy of formation of substance under study was calculated using atomization reactions, yielding value of 307.9 ± 3.3 kJ mol-1 in gas phase.
Ключевые слова:
gas electron diffraction structure, synthesis, anti-boat and gauche-boat conformers, diazabicyclo[3.1.0]hexanes, diaziridines, enthalpy of formation.
Образец цитирования:
I. I. Marochkin, E. P. Altova, V. V. Kuznetsov, A. N. Rykov, I. F. Shishkov, “Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study”, Mendeleev Commun., 32:4 (2022), 474–477
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc699
https://www.mathnet.ru/rus/mendc/v32/i4/p474
Эта публикация цитируется в следующих 3 статьяx:
Vera A. Lukyanova, Vladimir V. Kuznetsov, Natalia M. Konstantinova, Andrey S. Dmitrenok, Maria P. Kosaya, Olga V. Dorofeeva, Anna I. Druzhinina, “Enthalpy of formation of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane by combustion calorimetry and theoretical approach for efficient prediction of thermochemistry of diaziridines”, Phys. Chem. Chem. Phys., 25:37 (2023), 25289
A. V. Belyakov, V. V. Kuznetsov, G. S. Shimanskaya, A. N. Rykov, A. S. Goloveshkin, Yu. V. Novakovskaya, I. F. Shishkov, “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 Commun., 33:1 (2023), 95–98
E. P. Al'tova, I. I. Marochkin, P. Yu. Sharanov, A. N. Rykov, V. V. Kuznetsov, I. F. Shishkov, “Molecular structure of 6-cyclopentyl-1,5-diazabicyclo[3.1.0]hexane studied by gas electron diffraction”, Russ Chem Bull, 71:10 (2022), 2231
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