High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction

doi:10.1021/acs.jpcc.6b05001

	High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction
	Wang, K; Li, XD; Kang, L; Zou, B; Li XD(李晓东)
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2016
卷号	120 期号:27 页码:14758-14766
DOI	10.1021/acs.jpcc.6b05001
英文摘要	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.
语种	英语
WOS记录号	WOS:000379990400034
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/260307]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Wang, K,Li, XD,Kang, L,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	Wang, K,Li, XD,Kang, L,Zou, B,&李晓东.(2016).High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction.JOURNAL OF PHYSICAL CHEMISTRY C,120(27),14758-14766.
MLA	Wang, K,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.