Citation: WANG Guo, WANG Wei-Ning. Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal[J]. Acta Physico-Chimica Sinica, ;2012, 28(07): 1579-1585. doi: 10.3866/PKU.WHXB201204201 shu

Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal

WANG Guo ¹ ,
WANG Wei-Ning ^2,

1.
1. Department of Chemistry, Capital Normal University, Beijing 100048, P. R. China;
2. Beijing Key Laboratory for Terahertz Spectroscopy and Imaging, Key Laboratory of Terahertz Optoelectronics, Ministry of Education, Department of Physics, Capital Normal University, Beijing 100048, P. R. China

Received Date: 12 January 2012
Available Online: 20 April 2012
Fund Project: 国家重点基础研究发展规划项目(973) (2007CB310408)资助 (973) (2007CB310408)

The terahertz absorption and Raman scattering spectra of an alanine crystal in the range of 0.2-2.6 THz were obtained using terahertz time-domain spectroscopy and low-frequency Raman spectroscopy. The results indicated that there were four vibrational modes in this low-frequency region. Two modes were Raman active whereas the other two were both infrared and Raman active. A theoretical investigation on the periodic structure of alanine was performed using a self-consistent field crystal orbital method based on the B3LYP hybrid density functional. By comparing the experimental and theoretical results, irreducible representations were assigned to the corresponding peaks in the spectra. It was indicated that the vibrational modes in this low-frequency region were mainly torsion or rocking modes involving inter-molecular hydrogen bonds which have been described using schematic representations.
- Alanine crystal,
- Terahertz absorption spectrum,
- Terahertz Raman spectrum,
- Hydrogen bond,
- Density functional theory
1. [1]
  
  (1) Chou, K. C. Biophys. J. 1980, 45, 881.
2. [2]
  (2) Shen, Y. C.; Upadhya, P. C.; Linfield, E. H.; Davies, A. G. Vib. Spectro. 2004, 35, 111. doi: 10.1016/j.vibspec.2003.12.004
3. [3]
  (3) Yu, B.; Zeng, F.; Yang, Y.; Xing, Q.; Chechin, A.; Xin, X.;Zeylikovich, I.; Alfano, R. R. Biophys. J. 2004, 86, 1649. doi: 10.1016/S0006-3495(04)74233-2
4. [4]
  (4) Yamaguchi, M.; Miyamaru, F.; Yamamoto, K.; Tani, M.;Hangyo, M. Appl. Phys. Lett. 2005, 86, 053903. doi: 10.1063/1.1857080
5. [5]
  (5) Korter, T. M.; Balu, R.; Campbell, M. B.; Beard, M. C.;Gregurick, S. K.; Heilweil, E. J. Chem. Phys. Lett. 2006, 418,65. doi: 10.1016/j.cplett.2005.10.097
6. [6]
  (6) Ueno, Y.; Rungsawang, R.; Tomita, I.; Ajito, K. Anal. Chem.2006, 78, 5424. doi: 10.1021/ac060520y
7. [7]
  (7) Nagai, N.; Katsurazawa, Y. Biopolymers 2006, 85, 207.
8. [8]
  (8) Brandt, N. N.; Chikishev, A. Y.; Kar vsky, A. V.; Nazarov, M.M.; Parashchuk, O. D.; Sapozhnikov, D. A.; Smirnova, I. N.;Shkurinov, A. P.; Sumbatyan, N. V. Vib. Spectro. 2008, 47, 53.doi: 10.1016/j.vibspec.2008.01.014
9. [9]
  (9) Yan, Z.; Hou, D.; Huang, P.; Cao, B.; Zhang, G.; Zhou, Z. Meas. Sci. Technol. 2008, 19, 015602. doi: 10.1088/0957-0233/19/1/015602
10. [10]
  (10) Wang,W. N. Acta Phys. Sin. 2009, 58, 7640. [王卫宁. 物理学报, 2009, 58, 7640.]
11. [11]
  (11) Wang,W. N.; Li, H. Q.; Zhang, Y.; Zhang, C. L. Acta Phys. -Chim. Sin. 2009, 25, 2074. [王卫宁, 李洪起, 张岩,张存林. 物理化学学报, 2009, 25, 2074.] doi: 10.3866/PKU.WHXB20090931
12. [12]
  (12) Gervasio, F. L.; Cardini, G.; Salvi, P. R.; Schettino, V. J. Phys. Chem. A 1998, 102, 2131. doi: 10.1021/jp9724636
13. [13]
  (13) Beard, M. C.; Turner, G. M.; Schmutteanmaer, C. A. J. Phys. Chem. B 2002, 106, 7146. doi: 10.1021/jp020579i
14. [14]
  (14) Strachan, C. J.; Rades, T.; Newnham, D. A.; rdon, K. C.;Pepper, M.; Taday, P. F. Chem. Phys. Lett. 2004, 390, 20. doi: 10.1016/j.cplett.2004.03.117
15. [15]
  (15) Markelz, A. G.; Roitberg, A.; Heilweil, E. J. Chem. Phys. Lett.2000, 320, 42. doi: 10.1016/S0009-2614(00)00227-X
16. [16]
  (16) Walther, M.; Fischer, B.; Schall, M.; Helm, H.; Jepsen, P. U.Chem. Phys. Lett. 2000, 332, 389. doi: 10.1016/S0009-2614(00)01271-9
17. [17]
  (17) Walther, M.; Plochocka, P.; Fischer, B.; Helm, H.; Jepsen, P. U.Biopolymers 2002, 67, 310. doi: 10.1002/bip.10106
18. [18]
  (18) Taday, P. F.; Bradley, I. V.; Arnone, D. D. J. Biol. Phys. 2003, 29,109. doi: 10.1023/A:1024424205309
19. [19]
  (19) Cherkasova, O. P.; Nazarov, M. M.; Shkurinov, A. P.; Fedorov,V. I. Radiophys. Quantum Electron. 2009, 52, 518. doi: 10.1007/s11141-009-9152-9
20. [20]
  (20) Ge, M.; Zhao, H.W.; Zhang, Z. Y.;Wang,W. F.; Yu, X. H.; Li,W. X. Acta Phys. -Chim. Sin. 2005, 21, 1063. [葛敏, 赵红卫, 张增艳, 王文锋, 余笑寒, 李文新. 物理化学学报, 2005,21, 1063.] doi: 10.3866/PKU.WHXB20050924
21. [21]
  (21) Ji, T.; Zhao, H.W.; Zhang, Z. Y.; Ge, M.;Wang,W. F.; Yu, X.H.; Xu, H. J. Acta Phys. -Chim. Sin. 2006, 22, 1159. [吉特,赵红卫, 张增艳, 葛敏, 王文锋, 余笑寒, 徐洪杰. 物理化学学报, 2006, 22, 1159.] doi: 10.3866/PKU.WHXB20060925
22. [22]
  (22) Zhao, R. J.; He, J. L.; Li, J.; Guo, C. S.; Du, Y.; Hong, Z. Acta Phys. -Chim. Sin. 2011, 27, 2743. [赵容娇, 何金龙, 李璟,郭昌盛, 杜勇, 洪治. 物理化学学报, 2011, 27, 2743.] doi: 10.3866/PKU.WHXB20112743
23. [23]
  (23) Siegrist, K.; Bucher, C. R.; Mandelbaum, I.;Walker, A. R. H.;Balu, R.; Gregurick, S. K.; Plusquellic, D. F. J. Am. Chem. Soc.2006, 128, 5764. doi: 10.1021/ja058176u
24. [24]
  (24) Allis, D. G.; Prokhorova, D. A.; Korter, T. M. J. Phys. Chem. A2006, 110, 1951. doi: 10.1021/jp0554285
25. [25]
  (25) Saito, S.; Inerbaev, T. M.; Mizuseki, H.; Igarashi, N.; Note, R.;Kawazoe, Y. Chem. Phys. Lett. 2006, 423, 439. doi: 10.1016/j.cplett.2006.04.012
26. [26]
  (26) Saito, S.; Inerbaev, T. M.; Mizuseki, H.; Igarashi, N.; Note, R.;Kawazoe, Y. Chem. Phys. Lett. 2006, 432, 157. doi: 10.1016/j.cplett.2006.10.089
27. [27]
  (27) Jepsen, P. U.; Clark, S. J. Chem. Phys. Lett. 2007, 442, 275. doi: 10.1016/j.cplett.2007.05.112
28. [28]
  (28) Hermet, P.; Bantignies, J. L.; Maurin, D.; Sauvajol, J. L. Chem. Phys. Lett. 2007, 445, 47. doi: 10.1016/j.cplett.2007.07.009
29. [29]
  (29) Pascale, F.; Zicovich-Wilson, C. M.; Lopez, F.; Civalleri, B.;Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888. doi: 10.1002/jcc.20019
30. [30]
  (30) Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Saunders, V. R.;Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 1873. doi: 10.1002/jcc.20120
31. [31]
  (31) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. doi: 10.1063/1.464913
32. [32]
  (32) Lee, C.; Yang,W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. doi: 10.1103/PhysRevB.37.785
33. [33]
  (33) Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N.M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL06 User's Manual; University of Torino: Italy, 2007.
34. [34]
  (34) Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian Inc.: Pittsburgh, PA, 1996.
35. [35]
  (35) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03, Revision C.02; Gaussian Inc.: Pittsburgh, PA, 2004.
36. [36]
  (36) Lehmann, M. S.; Koetzle, T. F.; Hamilton,W. C. J. Am. Chem. Soc. 1972, 94, 2657. doi: 10.1021/ja00763a016
37. [37]
  (37) Uglien , P.; Viterbo, D.; Chiari, G. Kristallogr Z 1993, 207,9. doi: 10.1524/zkri.1993.207.Part-1.9
38. [38]
  (38) Uglien , P. MOLDRAW: A Program to Display andManipulate Molecular and Crystal Structures; Torino, 2006. http://www.moldraw.unito. it (accessed Dec. 31, 2011).
1. [1]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
2. [2]
  Huiying Xu , Minghui Liang , Zhi Zhou , Hui Gao , Wei Yi . Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions. University Chemistry, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011
3. [3]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
4. [4]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
5. [5]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
6. [6]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
7. [7]
  Zhuomin Zhang , Hanbing Huang , Liangqiu Lin , Jingsong Liu , Gongke Li . Course Construction of Instrumental Analysis Experiment: Surface-Enhanced Raman Spectroscopy for Rapid Detection of Edible Pigments. University Chemistry, 2024, 39(2): 133-139. doi: 10.3866/PKU.DXHX202308034
8. [8]
  Jingyi Chen , Fu Liu , Tiejun Zhu , Kui Cheng . Practice of Integrating Ideological and Political Education into Raman Spectroscopy Analysis Experiment Course. University Chemistry, 2024, 39(2): 140-146. doi: 10.3866/PKU.DXHX202310111
9. [9]
  Wei Peng , Baoying Wen , Huamin Li , Yiru Wang , Jianfeng Li . Exploration and Practice on Raman Scattering Spectroscopy Experimental Teaching. University Chemistry, 2024, 39(8): 230-240. doi: 10.3866/PKU.DXHX202312062
10. [10]
  Zhaoyue Lü , Zhehao Chen , Yi Ni , Duanbin Luo , Xianfeng Hong . Multi-Level Teaching Design and Practice Exploration of Raman Spectroscopy Experiment. University Chemistry, 2024, 39(11): 304-312. doi: 10.12461/PKU.DXHX202402047
11. [11]
  Jiajie Li , Xiaocong Ma , Jufang Zheng , Qiang Wan , Xiaoshun Zhou , Yahao Wang . Recent Advances in In-Situ Raman Spectroscopy for Investigating Electrocatalytic Organic Reaction Mechanisms. University Chemistry, 2025, 40(4): 261-276. doi: 10.12461/PKU.DXHX202406117
12. [12]
  Mengyao Shi , Kangle Su , Qingming Lu , Bin Zhang , Xiaowen Xu . Determination of Potassium Content in Tobacco Stem Ash by Flame Atomic Absorption Spectroscopy. University Chemistry, 2024, 39(10): 255-260. doi: 10.12461/PKU.DXHX202404105
13. [13]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
14. [14]
  Yi Li , Zhaoxiang Cao , Peng Liu , Xia Wu , Dongju Zhang . Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154
15. [15]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
16. [16]
  Yinglian LI , Chengcheng ZHANG , Xinyu ZHANG , Xinyi WANG . Spin crossover in [Co(pytpy)₂]²⁺ complexes modified by organosulfonate anions. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1162-1172. doi: 10.11862/CJIC.20240087
17. [17]
  Yi Yang , Xin Zhou , Miaoli Gu , Bei Cheng , Zhen Wu , Jianjun Zhang . Femtosecond transient absorption spectroscopy investigation on ultrafast electron transfer in S-scheme ZnO/CdIn₂S₄ photocatalyst for H₂O₂ production and benzylamine oxidation. Acta Physico-Chimica Sinica, 2025, 41(6): 100064-. doi: 10.1016/j.actphy.2025.100064
18. [18]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
19. [19]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
20. [20]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022

Get Citation

PDF

XML

Metrics

PDF Downloads(752)
Abstract views(2839)
HTML views(100)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142