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Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid
Ding, Ling1,2; Fan, Wen-Hui1; Chen, Xu1,2; Chen, Ze-You1,2; Song, Chao1,2; Fan, WH (reprint author), Chinese Acad Sci, Xian Inst Opt & Precis Mech, State Key Lab Transient Opt & Photon, Xian 710119, Peoples R China.
作者部门瞬态光学技术国家重点实验室
2017-05-10
发表期刊MODERN PHYSICS LETTERS B
ISSN0217-9849
卷号31期号:13
产权排序1
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.
文章类型Article
关键词Terahertz Spectra Isomers Solid-state Density Functional Theory Vibrational Modes
学科领域Physics, Applied
WOS标题词Science & Technology ; Physical Sciences
DOI10.1142/S0217984917501494
收录类别SCI
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; CONTAINING MOLECULAR-CRYSTALS ; TIME-DOMAIN SPECTROSCOPY ; THZ SPECTRA ; IDENTIFICATION ; SIMULATION ; GLUCOSE ; CASTEP ; MODES
语种英语
WOS研究方向Physics
项目资助者National Natural Science Foundation(61675230) ; "Hundreds of Talents Programs" of the Chinese Academy of Sciences(J08-029) ; Innovative Project of the Chinese Academy of Sciences(YYYJ-1123-4) ; CAS/SAFEA International Partnership Program for Creative Research Teams
WOS类目Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
WOS记录号WOS:000401631500007
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.opt.ac.cn/handle/181661/28981
专题瞬态光学研究室
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.
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,&Fan, WH .(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).
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