Medizinische Fakultät der TU Dresden, Institut für Virologie im MTZ, Dresden, Germany.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 May;90:165-72. doi: 10.1016/j.saa.2012.01.036. Epub 2012 Jan 24.
The Raman spectra of crystalline tribromoacetic acid (CBr(3)COOH), its deuterated analog (CBr(3)COOD) and a partially deuterated acid (CBr(3)COOD/H) have been measured using Raman spectroscopy. Density functional theory (DFT) calculations have been carried out in order to compare the measured spectra with the calculated ones and the bands have been assigned. The theoretical frequencies are close to the ones of the cyclic dimer in the crystal and this fact implies the "oriented gas" model for this compound. The three Raman active intermonomeric modes have been assigned. An extremely weak and broad (~500 cm(-1)) νOH band for (CBr(3)COOH)(2) centred at ~3000 cm(-1) could be detected. In addition, this band shows relatively sharp submaxima, irregularly spaced, assigned to overtones/summation bands of the COOH group. For the deuterated analog, (CBr(3)COOD)(2) the OD stretching band is centred at ~2230cm(-1) and shows sharp submaxima as well. In the solid state the tribromoacetic acid consists of dimers while in aqueous solutions the tribromoacetic acid is in monomeric form.
已使用拉曼光谱测量了结晶三溴乙酸（CBr3COOH）、其氘代类似物（CBr3COOD）和部分氘代酸（CBr3COOD/H）的拉曼光谱。为了将实测光谱与计算光谱进行比较并对谱带进行归属，进行了密度泛函理论（DFT）计算。理论频率与晶体中环二聚体的频率接近，这一事实表明该化合物符合“定向气体”模型。已对三个拉曼活性的单体间模式进行了归属。在3000cm-1处，可以检测到（CBr3COOH）2的极其微弱和宽（500cm-1）νOH带，中心在3000cm-1左右。此外，该带显示出相对尖锐的次最大值，不规则间隔，归因于 COOH 基团的倍频/和频带。对于氘代类似物（CBr3COOD）2，OD 伸缩带位于2230cm-1左右，也显示出尖锐的次最大值。在固态下，三溴乙酸由二聚体组成，而在水溶液中，三溴乙酸呈单体形式。
