2,5-Dichloro-3,6-bis-methylamino-[1,4]benzoquinone has been synthesized by condensing methyl amine hydrochloride with chloranil in presence of condensing agent sodium acetate. FT-IR (4000–400 cm⁻¹) and FT-Raman (4000–400 cm⁻¹) spectral measurements of dmdb have been done. Ab initio and DFT (B3LYP/6-311+G^**) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, infrared intensities and Raman activities. The optimized molecular structure of the compound is found to possess C_2h point group symmetry. A detailed interpretation of the observed IR and Raman spectra of dmdb is reported on the basis of the calculated potential energy distribution. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The thermodynamic functions of the title compound have also been computed.

通过在缩合剂乙酸钠的存在下将甲胺盐酸盐与氯腈缩合，合成了2,5-二氯-3,6-双甲基氨基-[1,4]苯醌。已经完成了dmdb的FT-IR（4000-400 cm ^{- 1}）和FT-Raman（4000-400 cm ^{- 1}）光谱测量。已进行了从头算和DFT（B3LYP / 6-311 + G ^**）计算，从而提供了能量，优化的结构，谐波振动频率，红外强度和拉曼活性。发现该化合物的优化分子结构具有C _2h点群对称。根据计算出的势能分布，对观察到的dmdb的IR和拉曼光谱进行了详细解释。由超共轭相互作用引起的分子稳定性，电荷离域已使用NBO分析进行了分析。HOMO和LUMO能隙表明该能隙反映了分子的化学活性。还已经计算出标题化合物的热力学函数。