CAJ | 학술논문

选取了在化工、医药生产中常见的中间体———二甲基苯甲酸作为研究对象，利用太赫兹时域光谱（THz‐TDS）系统研究了室温条件下，二甲基苯甲酸的六种同分异构体在太赫兹波段的吸收光谱。实验结果表明，在0.2～2.2 THz波段范围内，六种物质的特征频谱响应有非常明显的区别，而红外光谱仪的测量结果则显示，在1450～1700 cm －1波段范围内不同的异构体表现出相似的吸收特征。利用密度泛函理论（D F T）对六种物质的吸收频谱进行计算，并对它们的吸收峰产生的原因进行分析，可知在1450～1700 cm －1范围内六种物质的吸收峰均是由苯环的骨架伸缩振动和羧基上 CO 的伸缩振动引起的，而在0.2～2.2 THz波段，由于六种物质分子中整个苯环与相对位置不同的三个支链之间存在面外相对摆动，造成了集体振动模式的差异，从而表现出不同的吸收特征。通过分析发现，六种样品在两个频率范围分别表现出的差异和相似的吸收特征，源于其分子结构间的差异性和相似性，而利用太赫兹波段吸收特征的差异，可以实现对二甲基苯甲酸六种同分异构体的鉴别。上述研究结果表明，利用太赫兹和红外光谱技术研究同分异构体光谱特性的差异性和相似性是可行的，也为快速鉴别二甲基苯甲酸异构体种类和检测该化工中间体的纯度提供了一条有效的途径。
선취료재화공、의약생산중상견적중간체———이갑기분갑산작위연구대상，이용태혁자시역광보（THz‐TDS）계통연구료실온조건하，이갑기분갑산적륙충동분이구체재태혁자파단적흡수광보。실험결과표명，재0.2～2.2 THz파단범위내，륙충물질적특정빈보향응유비상명현적구별，이홍외광보의적측량결과칙현시，재1450～1700 cm －1파단범위내불동적이구체표현출상사적흡수특정。이용밀도범함이론（D F T）대륙충물질적흡수빈보진행계산，병대타문적흡수봉산생적원인진행분석，가지재1450～1700 cm －1범위내륙충물질적흡수봉균시유분배적골가신축진동화최기상 CO 적신축진동인기적，이재0.2～2.2 THz파단，유우륙충물질분자중정개분배여상대위치불동적삼개지련지간존재면외상대파동，조성료집체진동모식적차이，종이표현출불동적흡수특정。통과분석발현，륙충양품재량개빈솔범위분별표현출적차이화상사적흡수특정，원우기분자결구간적차이성화상사성，이이용태혁자파단흡수특정적차이，가이실현대이갑기분갑산륙충동분이구체적감별。상술연구결과표명，이용태혁자화홍외광보기술연구동분이구체광보특성적차이성화상사성시가행적，야위쾌속감별이갑기분갑산이구체충류화검측해화공중간체적순도제공료일조유효적도경。
In this paper ,the absorption spectra of 6 isomers of dimethylbenzoic acid ,which were widely used in chemical and pharmaceutical production as intermediate substance ,were measured by using the terahertz time‐domain spectroscopy (THz‐TDS) system in the range 0.2~2.2 THz at room temperature .The experimental results show that the six measured isomers present apparent different spectral response .However ,the results of using infrared spectroscopy indicates that different isomers show high similarity in absorption spectra in the range 1 450~1 700 cm -1 .The vibrational frequencies are calculated by using the density functional theory (DFT ) ,and identification of vibrational modes are given .It is clear that the absorption peaks of the 6 isomers in the range 1 450~1 700 cm-1 come from the stretching vibration of benzene ring and C O ,while the absorption peaks in the terahertz range are caused by the relative wagging of benzene ring and all the chains out of plane ,which lead to the different absorption characteristics of the 6 isomers in the range 0.2~2.2 T Hz .The results suggest that the difference and simi‐larity of the absorption spectra observed in the two different frequency range are resulted from the difference and similarity of the molecular structures of the six isomers .By using the different absorption characteristics ,we can identify the six isomers of dime‐thylbenzoic acid effectively .Our study indicates that it is feasible to distinguish the isomers by using terahertz and infrared spec‐troscopy technique .It provides an effective way to identify different isomers and test the purity of the intermediate substance in the process of production quickly and accurately .