N. I. Sadova

Electron diffraction study of meta-dinitrobenzene and meta-chloronitrobenzene in gas phase

Abstract The following geometric parameters were determined on the basis of the sM(s) curves: 1. 1) for m-C6H4(NO2)2 rg(C … C)av = 1.382(2), rg(C-N) = 1.461(6), rg(N=O) = 1.225(2)A, / ONO = 125.3(0.7)o, / CCNO2C= 121.8(1.0),o,φ(CN) = 23o(3)o, / CNO2CCNO2 = 118.5(1.5)o 2. 2) for m-ClC6H4NO2 rg(C … C)av = 1.388(3), rg(CN) = 1.442(10), rg(NO) = 1.243(3) rg(CCl) = 1.746(6)A, / ONO = 122.6(1.0), / CCNO2C = 123.0(1.5)o, / CCClC = 121.5(1.2)o, / CClCCNO2 = 118.3(1.5)o, φ(CN) = 13(6)o. Amplitudes of vibrations were calculated from estimated force fields. Comparison with structures of other nitro aromatic derivatives showed that they agree in general but the CCl bond in m-ClC6H4NO2 is longer than in p-ClC6H4NO2.