ELECTRON-DIFFRACTION INVESTIGATION OF THE STRUCTURE OF THE 2-METHYL-5-VINYLTETRAZOLE MOLECULE IN THE GASEOUS-PHASE

The structure of the molecule of 2-methyl-5-vinyltetrazole N4 = N3-N2(CH3)-N1 = C5-CH = CH2 (2-MVT) has been studied by gas-phase electron-diffraction analysis with the aid of semiautomatic treatment of the electron-diffraction patterns. It has been confirmed that the compound investigated is the 2-methyl isomer. Agreement with the experiment has been found for the planar model of the 2-MVT molecule with an anti-trans configuration of the N3C-N2-N1 = C5-CH = CH2 chain of atoms and the following parameters (r(a), angstrom; angles, deg): C5 = N1 = 1.335; N1-N2 = 1.347; N2-N3 = 1.341; N3 = N4 = 1.321; C5-N4 = 1.361; C = C = 1.348(2); (N-CH3, C-C)av = 1.459(9) angstrom; angle C-C5-N4 = 126.5(3.7); angle C = C-C = 127.2(3.0); angle N1 = C5-N4 = 113.2(4.7); angle N2-N1 = C5 = 102.0 (0.9)-degrees. During the refinement of the lengths of the bonds in the ring and the C = C bond, only one value was varied, for example r(C = C); in this case, differences with the other bonds were fixed.