CAJ | 학술논문

将拉曼光谱和密度泛函理论(DFT)计算结合能够把拉曼谱峰和分子结构及分子间氢键作用之间的变化联系起来，反映分子周围的结构信息。本文通过理论计算水分子和硫脲形成复合物的拉曼光谱，并结合实验报道的拉曼光谱，探究硫脲基频对分子局域结构的依赖性。通过轨道分析，发现水分子的氢键作用可以引起硫脲的前线轨道对易，这将影响到硫脲的拉曼光谱性质。最后计算也表明在中性水溶液中由于大的正Gibbs自由能变，硫脲不易发生异构转变。
장랍만광보화밀도범함이론(DFT)계산결합능구파랍만보봉화분자결구급분자간경건작용지간적변화련계기래，반영분자주위적결구신식。본문통과이론계산수분자화류뇨형성복합물적랍만광보，병결합실험보도적랍만광보，탐구류뇨기빈대분자국역결구적의뢰성。통과궤도분석，발현수분자적경건작용가이인기류뇨적전선궤도대역，저장영향도류뇨적랍만광보성질。최후계산야표명재중성수용액중유우대적정Gibbs자유능변，류뇨불역발생이구전변。
Raman spectroscopy combined with density functional theory (DFT) calculations provides information at the molecular level to understand weak intermolecular interactions relevant to molecular structures. In this work, the influence of the fundamental properties of thiourea on the Raman spectra of thiourea-water complexes was investigated using DFT calculations. The results showed that hydrogen bond interactions can change the order of the frontier orbitals and directly influence the Raman spectra of thiourea. In addition, the keto-enol tautomerization of thiourea cannot occur in neutral aqueous solution because of the large positive Gibbs free energy change.