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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.
[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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[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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