CAJ | 학술논문

1，2-二氯苯（1，2-dichlorobenzene）是一种有毒无色有芳香气味有刺激性易挥发的液体，我国污水排放标准中容许含量为一级：0.4mg/L，二级：0.6mg/L，三级：1.0mg/L。首先给出了1，2-二氯苯分子的空间结构图，并用Har-tree-Fock近似方法（HF）对其进行了空间结构优化；然后分别用HF/3-21G和基于密度泛函理论方法（Density Func-tional Theory，DFT）中6-31G基组计算了该分子的振动特性，给出了拉曼光谱和红外光谱图，两种方法计算结果显示出很好的一致性；还给出了1，2-二氯苯分子的各个键长、键角等空间结构参数，并对1，2-二氯苯分子在500cm-1~4200cm-1区间的振动谱做了指认。上述工作提供了1，2-二氯苯分子的拉曼和红外光谱基础数据，可应用于基于光谱技术的其在污水中含量的检测研究。
1，2-이록분（1，2-dichlorobenzene）시일충유독무색유방향기미유자격성역휘발적액체，아국오수배방표준중용허함량위일급：0.4mg/L，이급：0.6mg/L，삼급：1.0mg/L。수선급출료1，2-이록분분자적공간결구도，병용Har-tree-Fock근사방법（HF）대기진행료공간결구우화；연후분별용HF/3-21G화기우밀도범함이론방법（Density Func-tional Theory，DFT）중6-31G기조계산료해분자적진동특성，급출료랍만광보화홍외광보도，량충방법계산결과현시출흔호적일치성；환급출료1，2-이록분분자적각개건장、건각등공간결구삼수，병대1，2-이록분분자재500cm-1~4200cm-1구간적진동보주료지인。상술공작제공료1，2-이록분분자적랍만화홍외광보기출수거，가응용우기우광보기술적기재오수중함량적검측연구。
1,2-dichlorobenzene is a toxic colorless aromatic odor irritating volatile liquid,Our wastewater discharge stan-dards for allowable content is 0.4mg/L, 0.6 mg/L, 1mg/L belong A, B, C level. In this work, 1,2-dichlorobenzene molecular structure was optimized by Hartree-Fock (HF) approximation method. 1,2-dichlorobenzene molecular Raman spectra and infrared spectra was calculated with HF/3-21G and DFT/6-31G,then two theoretical Raman spectra were carefully compared, good agreements were obtained between the two theoretical results. 1,2-dichlorobenzene structure parameters were given also in the paper including bond lengths and bond angles etc. Vibrational modes were assigned to all bands between 500cm-1 and 4200cm-1 range. This work will promote the research of 1,2-dichlorobenzene mole-cule in the field of water characteristics of pollutants detection.