Molecular structure of 1,1',6,6'-tetraaza-7,7'-bi(bicyclo[4.1.0]heptane) in gas,solid, and liquid phases: GED, XRD, and NMR data combined with quantumchemical calculationsстатья
Статья опубликована в журнале из списка Web of Science и/или Scopus
Авторы:
Belyakov Alexander V.,
Kuznetsov Vladimir V.,
Shimanskaya Galina S.,
Rykov Anatoly N.,
Goloveshkin Alexander S.,
Novakovskaya Yulia V.,
Shishkov Igor F.
Аннотация:The equilibrium molecular structure of 1,1',6,6'-tetraaza-7,7'-bi(bicyclo[4.1.0]heptane) has been determined in gas-phase based on the data of gas-phase electron diffraction (GED) method with the use of quantum chemical calculations up to the RI-MP2/def2-QZVPP level of theory. The structure studies were also carried out in CDCl3 solution using 1D and 2D 1H and 13C NMR spectroscopy and in the solid state using X-ray diffraction analysis (XRD). In gas phase, three conformers were identified, while only one conformer of the molecule is present in its CDCl3 solution and in the solid state; and the substance crystallizes in the P1 space group.
