CAJ | 학술논문

采用傅里叶远红外光谱仪（FTIR），在室温条件下测量了多种饱和直链有机小分子的太赫兹光谱。测试结果显示，有机官能团的差异导致有机物的太赫兹光谱特征显著不同。其中，有机物的晶格振动吸收峰和分子间氢键的振动吸收峰分别位于太赫兹高频和低频波段。而且，饱和直链一元醇的—OH官能团产生的分子间氢键的特征峰位于57 cm－1，而三十烷酸的—COO H官能团产生的分子间氢键的特征峰则位于74 cm －1。分子间氢键使三十烷醇和三十烷酸对太赫兹辐射的吸收能力明显地强于三十烷烃。相比于三十烷醇，三十烷酸的太赫兹特征峰还发生有规律的红移和蓝移现象。此外，还采用密度泛函理论B3LYP／6‐311G（d ， p）基组对饱和直链烷烃、烷醇和烷酸的太赫兹光谱进行了仿真计算，发现分子间氢键作用越强的有机物的单体分子的仿真结果与实测光谱的吻合程度越低。二聚体结构的仿真结果与实测光谱的吻合程度明显地高于单分子结构。研究结果对利用FT IR研究其他有机官能团的太赫兹光谱特征、探索有机分子内部的振动模式、探究有机物太赫兹响应的物理原理及器件应用等具有重要意义。
채용부리협원홍외광보의（FTIR），재실온조건하측량료다충포화직련유궤소분자적태혁자광보。측시결과현시，유궤관능단적차이도치유궤물적태혁자광보특정현저불동。기중，유궤물적정격진동흡수봉화분자간경건적진동흡수봉분별위우태혁자고빈화저빈파단。이차，포화직련일원순적—OH관능단산생적분자간경건적특정봉위우57 cm－1，이삼십완산적—COO H관능단산생적분자간경건적특정봉칙위우74 cm －1。분자간경건사삼십완순화삼십완산대태혁자복사적흡수능력명현지강우삼십완경。상비우삼십완순，삼십완산적태혁자특정봉환발생유규률적홍이화람이현상。차외，환채용밀도범함이론B3LYP／6‐311G（d ， p）기조대포화직련완경、완순화완산적태혁자광보진행료방진계산，발현분자간경건작용월강적유궤물적단체분자적방진결과여실측광보적문합정도월저。이취체결구적방진결과여실측광보적문합정도명현지고우단분자결구。연구결과대이용FT IR연구기타유궤관능단적태혁자광보특정、탐색유궤분자내부적진동모식、탐구유궤물태혁자향응적물리원리급기건응용등구유중요의의。
Fourier transform infrared (FTIR) was exploited to measure terahertz (THz) spectra in the wave number range of 30~300 cm -1 for saturated straight chain organic molecules at room temperature .The results reveal that different organic func‐tional groups exhibit different THz spectral characteristics .The absorption peaks of vibration modes of organic crystal lattice lo‐cate in high frequency range of THz ,while those of vibration modes of intermolecular hydrogen (H) bonds appear in low fre‐quency range of THz .Moreover ,a typical absorption peak of intermolecular H bonds caused by saturated straight‐chain mono‐hydric alcohol hydroxyl functional groups locates at 57 cm -1 ,while a characteristic absorption peak of intermolecular hydrogen bonds caused by triacontanoic acid carboxyl functional groups appears at 74 cm -1 .The intermolecular H bonds not only result in that the T Hz absorbing abilities of triacontanol and triacontanoic acid are significantly stronger than that of triacontane ,but also cause regular red‐shift and blue‐shift of the THz absorption peaks of triacontanoic acid ,as compared with those of triacontanol . In addition ,density functional theory (DFT)B3LYP/6‐311G(d ,p)basis set was employed to simulate the THz spectra of satu‐rated straight‐chain alkane ,alkanol and acid ,respectively .The simulation results indicate that for the organic molecules with stronger intermolecular H bonds ,lower consistent degree of the THz spectrum simulated from monomer molecule with the THz spectrum experimentally measured will occur .Moreover ,the simulation results of dimer structures agree well with the measured spectra as compared to those simulated from monomer molecule structures .The results presented in this work are of great signif‐icance not only to the study of the T Hz spectral characteristics of other organic functional groups ,but also to the clarification of the vibration modes of organic molecules .Particularly ,our results are also helpful for clarifying the T Hz response theory of or‐ganics ,and for exploiting the applications of organic materials in T Hz devices .