A. V. Belyakov, V. V. Kuznetsov, N. S. Kormilitsina, G. S. Shimanskaya, A. N. Rykov, A. S. Dmitrenok, Yu. V. Novakovskaya, I. F. Shishkov, “Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases”, Mendeleev Commun., 33:5 (2023), 653

Эта публикация цитируется в 1 статье

Communications

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

A. V. Belyakov^a, V. V. Kuznetsov^b, N. S. Kormilitsina^a, G. S. Shimanskaya^a, A. N. Rykov^c, A. S. Dmitrenok^b, Yu. V. Novakovskaya^c, I. F. Shishkov^c

^a St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russian Federation
^b N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^c Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Аннотация: 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

Ключевые слова: 3,3-pentamethylenediaziridine, gas-phase electron diffraction, GED, molecular structure, NMR spectra, PMDA clusters.

Язык публикации: английский

DOI: 10.1016/j.mencom.2023.09.021

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