Analysis of Electron Diffraction Data for Several Symmetric Coordinates of Large-Amplitude Motions in the Case of the 1,3,5-Trinitrobenzene Moleculeстатья
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Аннотация:Abstract—A brief description of a solution of the problem on electron diffraction analysis using a potential
procedure for nonrigid molecules with large-amplitude motions along several symmetric internal coordinates
was given. The efficiency of the approach was demonstrated for the 1,3,5-trinitrobenzene molecule having
three equivalent internal rotation coordinates of NO2 groups, for which the equilibrium geometry was determined.
The results of the electron diffraction experiment and quantum-chemical calculation in the
MP2(full)/cc-pVTZ approximation were considered along with the vibrational spectra of 1,3,5-trinitrobenzene
and a planar equilibrium conformation was found for the first time for the molecule with D3h symmetry.
The geometrical parameters of the molecule were determined (re, the bond lengths are given in Å, the angles
in deg): CC 1.387(2), CN 1.474(4), NO 1.220(1), CH 1.072(31), ONO 125.8(2), CC(H)C 116.6(3), HCC*
121.7(1), CC(N)C* 123.4(3), NCC* 118.3(1), and CNO* 117.1(1); the asterisk marks the dependent parameters.