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High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction
Kang, L; Wang, K; Li XD(李晓东); Li, XD; Zou, B
2016
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
卷号120期号:27页码:14758-14766
文章类型期刊论文
摘要The structural stability of benzoic acid (C6H5COOH, BA), a hydrogen-bonded molecular crystal, has been investigated by Raman spectroscopy and angle-dispersive X-ray diffraction (ADXRD) up to similar to 18 GPa at room temperature. Under ambient conditions, benzoic acid molecules are arranged in two sets of parallel planes and held together by hydrogen bonding and van der Waals interactions. Small changes (e.g., emergence of new peaks, splitting of original peaks) can be observed in the Raman spectra at high pressures. However, no obvious changes can be observed in the X-ray diffraction measurements, which rules out any symmetry/structure changes within this pressure range. The pressure dependence of lattice parameters is presented, which shows monotonously decrease without any anomalies. The experimental isothermal pressure volume data are well fitted by the third-order Birch Mumaghan equation of state, yielding bulk modulus B-0 = 41.7(6) GPa and a first pressure derivative B-0'= 4.5(4). Axial compressibility shows obvious anisotropy, the a axis is more compressible than b and c axes. Moreover, the near symmetrization limit of hydrogen bonds at high pressures is proposed from the first-principles calculations. Based on the Raman, XRD, and the first-principles calculations analysis, we propose that the high pressure structural stability of benzoic acid is associated with the special hydrogen-bonded dimer structure.
DOI10.1021/acs.jpcc.6b05001
关键词[WOS]HYDROGEN-BOND SYMMETRIZATION ; VIBRATIONAL-SPECTRA ; MOLECULAR-CRYSTALS ; ROOM-TEMPERATURE ; INFRARED-SPECTRA ; SINGLE-CRYSTALS ; DIMERS ; PHASE ; SOLIDS ; POLYMORPHISM
语种英语
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号WOS:000379990400034
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260307
专题多学科研究中心
作者单位中国科学院高能物理研究所
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GB/T 7714
Kang, L,Wang, K,Li XD,et al. High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(27):14758-14766.
APA Kang, L,Wang, K,李晓东,Li, XD,&Zou, B.(2016).High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction.JOURNAL OF PHYSICAL CHEMISTRY C,120(27),14758-14766.
MLA Kang, L,et al."High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction".JOURNAL OF PHYSICAL CHEMISTRY C 120.27(2016):14758-14766.
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