Terahertz study of L-asparagine and its monohydrate

Yang Jing-Qi; Li Shao-Xian; Zhao Hong-Wei; Zhang Jian-Bing; Yang Na; Jing Dan-Dan; Wang Chen-Yang; Han Jia-Guang

doi:10.7498/aps.63.133203

Abstract

Low-frequency collective vibrational modes of biomolecules which often lie in terahertz (THz) band, make the terahertz time-domain spectroscopy (THz-TDS) an important technique for molecular identification and medicine quality inspection. Distinctive THz spectra between L-asparagine and its monohydrate were observed and the dehydration process of L-asparagine monohydrate was tracked by THz-TDS. Experiments indicate that THz wave is sensitive to phase transitions in crystals, dehydration process, and weak molecular interactions. Multi-techniques including differential scanning calorimetry and thermogravimetry, Fourier transform infrared spectroscopy, and powder X-ray diffraction are performed to investigate the thermodynamic properties, intermolecular and intramolecular vibrations, and molecular packing patterns of L-asparagine and its monohydrate. These measurements support the reliability of THz spectroscopy. To simulate and analyse the vibration modes of L-asparagine monohydrate, density functional theory calculations are performed using a Perdew Burke and Ernzerhof generalized gradient approach; the results agree well with the experimental observations.

Keywords:

Authors and contacts

1.
Center for Terahertz waves and College of Precision Instrument and Optoelectronics Engineering, Tianjin University, and the Key Laboratory of Optoelectronics Information and Technology (Ministry of Education), Tianjin 300072, China;
2.
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
Funds: Project supported by the Main Direction Program of Knowledge Innovation of Chinese Academy of Sciences, the National Basic Research Program of China (Grant Nos. 2014CB3398, 2010CB832903), and the National Natural Science Foundation of China (Grant No. 10675157).

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Cited By

[1]	Qin J Y, Ying Y B, Xie L J 2013 Appl. Spectrosc. Rev. 48 439
[2]	Huang Y H, Hu M, He G H, Liu W L 2013 Key Engineering Materials Qingdao, People's Republic China, September 28-30, 2012 p640
[3]	Tian L, Zhao K, Zhou Q L, Shi Y L, Zhang C L 2012 Chin. Phys. Lett. 29 043901
[4]	Tian L, Zhou Q L, Zhao K, Shi Y L, Zhao D M, Zhao S Q, Zhao H, Bao R M, Zhu S M, Miao Q, Zhang C L 2011 Chin. Phys. B 20 010703
[5]	Zuo Z G, Wang P, Ling F R, Liu J S, Yao J Q 2013 Chin. Phys. B 22 097304
[6]	Chen S, Fan F, Chang S J, Miao Y P, Chen M, Li J N, Wang X H, Lin L 2014 Opt. Express 22 6313
[7]	Wang W N, Wang G, Zhang Y 2011 Chin. Phys. B 20 123301
[8]	Du S Q, Li H, Xie L, Chen L, Peng Y, Zhu Y M, Li H, Dong P, Wang J T 2012 Appl. Phys. Lett. 100 143702
[9]	Du Y, Xia Y, Zhang H L, Hong Z 2013 Spectrochim. Acta A 111 192
[10]	Zheng Z P, Fan W H, Li H, Tang J 2014 J. Mol. Spectrosc. 296 9
[11]	Wu H Q, Khan M 2012 J. Mol. Struct. 1020 112
[12]	Liu H B, Chen Y Q, Zhang X C 2007 J. Pharm. Sci. 96 927
[13]	Liu H B, Zhang X C 2006 Chem. Phys. Lett. 429 229
[14]	Hisazumi J, Suzuki T, Wakiyama N, Nakagami H, Terada K 2012 Chem. Pharm. Bull. 60 831
[15]	Li J, Wang Z Y, Yang X, Hu L, Liu Y W, Wang C X 2006 Thermochim. Acta 447 147
[16]	Nishizawa J, Tanno T, Yoshida T, Suto K 2007 Chem. Lett. 36 134
[17]	Hangyo M 2005 in Fundamentals and Applications of Terahertz Wave (Tokyo: Kogyo Chosakai Publishing) pp 307-307
[18]	Ma S H, Shi Y L, Xu X L, Yan W, Yang Y P, Wang L 2006 Acta Phys. Sin. 55 4091 (in Chinese)[马士华, 施宇蕾, 徐新龙, 严伟, 杨玉平, 汪力 2006 55 4091]
[19]	Wang W N, Li H Q, Zhang Y, Zhang C L 2009 Acta Phys.-Chim. Sin. 25 2074 (in Chinese)[王卫宁, 李洪起, 张岩, 张存林 2009 物理化学学报 25 2074]
[20]	Yan H, Fan W H, Zheng Z P 2012 Opt. Commun. 285 1593
[21]	Wang X, Wang Q 2011 J. Phys.: Conf. Ser. 276 012224
[22]	King M D, Korter T M 2011 J. Phys. Chem. A 115 14391
[23]	Pellizzeri S, Smith T M, Delaney S P, Korter T M, Zubieta J 2014 J. Mol. Struct. 1058 265
[24]	King M D, Buchanan W D, Korter T M 2011 J. Pharm. Sci. 100 1116
[25]	Han J G, Zhang W L, Chen W, Thamizhmani L, Azad A K, Zhu Z Y 2006 J. Phys. Chem. B 110 1989
[26]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristall. 220 567
[27]	Ramanadham M, Sikka S K, Chidambaram R 1972 Acta Crystallogr. B 28 3000
[28]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[30]	Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[31]	Contineanu M, Neacsu A, Contineanu I, Perisanu S 2013 J. Radioanal. Nucl. Chem. 295 379
[32]	Jain D, Chandra L S S, Bharadwaj S, Anwar S, Ganesan V, Lalla N P, Awasthi A M, Nath R 2010 IEEE T. Dielect. El. In. 17 1128
[33]	Yamada K, Hashizume D, Shimizu T, Yokoyama S 2007 Acta Cryst. E 63 O3802
[34]	Gražulis S, Daškevič A, Merkys A, Chateigner D, Lutterotti L, Quirós M, Serebryanaya N R, Moeck P, Downs R T, Le Bail A 2012 Nucleic Acids Res. 40 D420
[35]	Moreno A J D, Freire P T C, Guedes I, Melo F E A, Mendes J, Sanjurjo J A 1999 Braz. J. Phys. 29 380
[36]	Casado J, LóPez Navarrete J T, Ramírez F J 1995 J. Raman Spectrosc. 26 1003
[37]	Matei A, Drichko N, Gompf B, Dressel M 2005 Chem. Phys. 316 61
[38]	Yogam F, Potheher I V, Jeyasekaran R, Vimalan M, Arockiaraj M A, Sagayaraj P 2013 J. Therm. Anal. Calorim. 114 1153

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Vol. 63, Issue 13 - 2014-07-05

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