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1,2,3-Triethyldiaziridine is a biologically active substance which can also be used as a fuel. In the B3LYP/cc-pVTZ approximation, a three-dimensional potential energy surface (PES) of the 1,2,3-triethyldiaziridine molecule has been calculated, which describes large amplitude torsion motions (LAM) of the ethyl substituents relative to their bonds with the 3-membered ring atomsю The joint structural analysis of the data of gas electron diffraction, quantum chemistry, and vibrational spectroscopy for 1,2,3-triethyldiaziridine, which is currently being conducted, is based entirely on molecular PES parameters: the internuclear distances re for equilibrium configurations and force constants
№ | Имя | Описание | Имя файла | Размер | Добавлен |
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1. | ESGED18_abstracts.pdf | ESGED18_abstracts.pdf | 803,4 КБ | 11 января 2020 [lskhaikin] |