Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid

CORC > 西安光学精密机械研究所 > 中国科学院西安光学精密机械研究所 > 瞬态光学技术国家重点实验室

	Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid
	Ding, Ling 1,2; Fan, Wen-Hui 1; Chen, Xu 1,2; Chen, Ze-You 1,2; Song, Chao 1,2
刊名	modern physics letters b
	2017-05-10
卷号	31 期号:13
关键词	Terahertz spectra isomers solid-state density functional theory vibrational modes
ISSN号	0217-9849
通讯作者	fan, wh (reprint author), chinese acad sci, xian inst opt & precis mech, state key lab transient opt & photon, xian 710119, peoples r china.
产权排序	1
英文摘要	we report, for the first time to our knowledge, the terahertz (thz) spectra of isonicotinic acid and 2-picolinic acid. the distinct thz spectral differences among these two isomers and nicotinic acid have also been observed, indicating that the thz vibrational modes are highly sensitive to the structural differences even in similar molecular crystals. besides, solid-state density functional theory calculations reveal better qualitative agreement with the measured absorption features, which are related to the molecular vibrations of nicotinic acid and isonicotinic acid. as for 2-picolinic acid, the calculation based on the primitive cell reproduces the absorption features at 1.46, 1.82 and 2.46 thz originating from intermolecular vibrations. these results suggest that thz spectra can identify the complex intermolecular interactions even in similar molecular crystals, which shows potential applications in identifying isomers in food and pharmaceutical production.
学科主题	physics, applied ; physics, condensed matter ; physics, mathematical
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, applied ; physics, condensed matter ; physics, mathematical
研究领域[WOS]	physics
关键词[WOS]	generalized gradient approximation ; containing molecular-crystals ; time-domain spectroscopy ; thz spectra ; identification ; simulation ; glucose ; castep ; modes
收录类别	SCI
语种	英语
WOS记录号	WOS:000401631500007
内容类型	期刊论文
源URL	[http://ir.opt.ac.cn/handle/181661/28981]
专题	西安光学精密机械研究所_瞬态光学技术国家重点实验室
作者单位	1.Chinese Acad Sci, Xian Inst Opt & Precis Mech, State Key Lab Transient Opt & Photon, Xian 710119, Peoples R China 2.UCAS, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Ding, Ling,Fan, Wen-Hui,Chen, Xu,et al. Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid[J]. modern physics letters b,2017,31(13).
APA	Ding, Ling,Fan, Wen-Hui,Chen, Xu,Chen, Ze-You,&Song, Chao.(2017).Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid.modern physics letters b,31(13).
MLA	Ding, Ling,et al."Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid".modern physics letters b 31.13(2017).