Citation: HE Rui, JIAO Yan-Hua, LIANG Yuan-Yuan, CHEN Can-Yu. Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2051-2058. doi: 10.3866/PKU.WHXB20110930 shu

Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines

1.
Research Center of Biomedicine and Health, Hangzhou Normal University, Hangzhou 311121, P. R. China

Received Date: 3 June 2011
Available Online: 26 July 2011
Fund Project: 杭州市科技发展计划项目(20091133B09) (20091133B09) 浙江省医药卫生科研基金(2009A158) (2009A158)浙江省公益性技术应用研究计划项目(2010C33132) (2010C33132)

Theoretical predictions are helpful for the spectroscopic identification of complicated organic and biological systems. For nuclear magnetic resonance (NMR) parameters, however, the chemical shift and quadrupole coupling constant (QCC) of the solid crystals are considerably affected by hydrogen bonding and van der Waals interactions from neighboring molecules and the crystal lattice leading to significant spectroscopic differences compared to isolated monomer molecules. Therefore, it is necessary to take these two factors into account for the precise predictions of chemical shifts and QCCs of solid crystals. L-alanylglycine dipeptide and nitrobenzene were selected as model crystals to demonstrate these effects. Here, the chemical shielding (CS) and QCC data were calculated based on the periodic structure model. The incorporation of intermolecular hydrogen bonding and crystal lattice effects by periodic models was found to be crucial in obtaining reliable predictions of CS and QCC values and rendering more explicit spectroscopic assignments for solid organic and biological systems.
- NMR,
- Quadruple coupling constant,
- DFT calculation,
- Hydrogen bonding interaction
1. [1]
  (1) Laws, D. D.; Bitter, H. M. L.; Jerschow, A. Angew. Chem. Int. Edit. 2002, 41, 3096.
2. [2]
  (2) Hologne, M.; Faelber, K.; Diehl, A.; Reif, B. J. Am. Chem. Soc. 2005, 127, 11208.
3. [3]
  (3) Wei, Y.; Lee, D.; Ramamoorthy, A. J. Am. Chem. Soc. 2001, 123, 6118.
4. [4]
  (4) Bi, Y. C.;Wang, Y. J.;Wang, J. F. Chin. J. Magn. Reson. 2011, 28, 177. [毕允晨, 王玉娟, 王俊峰. 波谱学杂志, 2011, 28, 177.]
5. [5]
  (5) Chae, S.; Lee, Y.; Han, O.; Lee, S. Chin. J. Magn. Reson. 2010, 27, 436. [Chae, S.; Lee, Y.; Han, O.; Lee, S. 波谱学杂志, 2010, 27, 436.]
6. [6]
  (6) Zheng, A. M.; Yang, M. H.; Yue, Y.; Ye, C. H.; Deng, F. Chem. Phys. Lett. 2004, 399, 172.
7. [7]
  (7) Zheng, A.; Chen, L.; Yang, J.; Yue, Y.; Ye, C.; Lu, X.; Deng, F. Chem. Commun. 2005, 2474.
8. [8]
  (8) Esrafili, M. D.; Behzadi, H.; Beheshtian, J.; Hadipour, N. L. J. Mol. Graph. Model. 2008, 27, 326.
9. [9]
  (9) Zheng, A.; Liu, S.; Deng, F. J. Phys. Chem. C 2009, 113, 15018.
10. [10]
  (10) Xu, L.; Li, B. H.; Sun, P. C. Chin. J. Magn. Reson. 2010, 27, 597. [徐璐, 李宝会, 孙平川. 波谱学杂志, 2010, 27, 597.]
11. [11]
  (11) Moon, S.; Case, D. A. J. Comput. Chem. 2006, 27, 825.
12. [12]
  (12) Tafazzoli, M.; Amini, S. K. Magn. Reson. Chem. 2008, 46, 370.
13. [13]
  (13) Koch, M.; Germain, G. Acta Crystallogr. B 1970, 26, 410.
14. [14]
  (14) Boese, R.; Blaser, D.; Nussbaumer, M.; Kry wski, T. M. Struct. Chem. 1992, 3, 363.
15. [15]
  (15) Squires, G. L. Introduction to the Theory of Thermal Neutron Scattering, 2nd ed.; Dover Publications Inc.: New York, 1996.
16. [16]
  (16) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
17. [17]
  (17) Monkhorst, H.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
18. [18]
  (18) Bryce, D.; Bultz, E. Chem. Eur. J. 2007, 13, 4786.
19. [19]
  (19) Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; Fabris, S.; Fratesi, G.; de Gironcoli, S.; Gebauer, R.; Gerstmann, U.; u ussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. J. Phys.: Condes. Matter 2009, 21, 395502.
20. [20]
  (20) Trevino, S. F.; Prince, E.; Hubbard, C. R. J. Chem. Phys. 1980, 73, 2996.
21. [21]
  (21) Freude, D.; Haase, J. Quadrupole Effects in Solid-State Nuclear In Magnetic Resonance. In NMR Basic Principles and Progress; Springer-Verlag: Berlin, 1993; Vol. 29, pp 1-90.
22. [22]
  (22) Vega, A. J. Quadrupolar Nuclei in Solids. In Encyclopedia of Magnetic Resonance; JohnWiley & Sons, Ltd: New York, 1996; Vol. 6, p 3869.
23. [23]
  (23) Man, P. P. Quadrupole Couplings in Nuclear Magnetic Resonance, General. In Encyclopedia of Analytical Chemistry; JohnWiley & Sons, Ltd.: New York, 2000; p 12224.
24. [24]
  (24) Chen, X.; Zhan, C. G. J. Mol. Struct. -Theochem 2004, 682, 73.
25. [25]
  (25) Zheng, A.; Liu, S. B.; Deng, F. J. Comput. Chem. 2009, 30, 222.
26. [26]
  (26) Birn, J.; Poon, A.; Mao, Y.; Ramamoorthy, A. J. Am. Chem. Soc. 2004, 126, 8529.
27. [27]
  (27) Strohmeier, M.; Grant, D. M. J. Am. Chem. Soc. 2004, 126, 966.
28. [28]
  (28) Gervais, C.; Dupree, R.; Pike, K. J.; Bonhomme, C.; Profeta, M.; Pickard, C. J.; Mauri, F. J. Phys. Chem. A 2005, 109, 6960.
29. [29]
  (29) Edmonds, D. T.; Speight, P. A. Phys. Lett. A 1971, 34, 325.
30. [30]
  (30) Naito, A.; Ganapathy, S.; Akasaka, K.; McDowell, C. A. J. Phys. Chem. 1981, 76, 3190.
31. [31]
  (31) Moore, E. A. Chem. Phys. Lett. 2000, 317, 360;
32. [32]
  (32) Schindler, M. J. Am. Chem. Soc. 1987, 109, 5950.
33. [33]
  (33) Penner, G. H.; Bernard, G. M.;Wasylishen, R. E.; Barrett, A.; Curtis, R. D. J. Org. Chem. 2003, 68, 4258.
1. [1]
  Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
2. [2]
  Ronghao Zhao , Yifan Liang , Mengyao Shi , Rongxiu Zhu , Dongju Zhang . Investigation into the Mechanism and Migratory Aptitude of Typical Pinacol Rearrangement Reactions: A Research-Oriented Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 305-313. doi: 10.3866/PKU.DXHX202309101
3. [3]
  Jinkang Jin , Yidian Sheng , Ping Lu , Zhan Lu . Introducing a Website for Learning Nuclear Magnetic Resonance (NMR) Spectrum Analysis. University Chemistry, 2024, 39(11): 388-396. doi: 10.12461/PKU.DXHX202403054
4. [4]
  Hao Wu , Zhen Liu , Dachang Bai . ¹H NMR Spectrum of Amide Compounds. University Chemistry, 2024, 39(3): 231-238. doi: 10.3866/PKU.DXHX202309020
5. [5]
  Zhuoming Liang , Ming Chen , Zhiwen Zheng , Kai Chen . Multidimensional Studies on Ketone-Enol Tautomerism of 1,3-Diketones By ¹H NMR. University Chemistry, 2024, 39(7): 361-367. doi: 10.3866/PKU.DXHX202311029
6. [6]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
7. [7]
  Hua Hou , Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045
8. [8]
  Linhan Tian , Changsheng Lu . Discussion on Sextuple Bonding in Diatomic Motifs of Chromium Family Elements. University Chemistry, 2024, 39(8): 395-402. doi: 10.3866/PKU.DXHX202401056
9. [9]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
10. [10]
  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
11. [11]
  Xinyu ZENG , Guhua TANG , Jianming OUYANG . Inhibitory effect of Desmodium styracifolium polysaccharides with different content of carboxyl groups on the growth, aggregation and cell adhesion of calcium oxalate crystals. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1563-1576. doi: 10.11862/CJIC.20230374
12. [12]
  Shuang Meng , Haixin Long , Zhou Zhou , Meizhu Rong . Inorganic Chemistry Curriculum Design and Implementation of Based on “Stepped-Task Driven + Multi-Dimensional Output” Model: A Case Study on Intermolecular Forces. University Chemistry, 2024, 39(3): 122-131. doi: 10.3866/PKU.DXHX202309008
13. [13]
  Jinghua Wang , Yanxin Yu , Yanbiao Ren , Yesheng Wang . Integration of Science and Education: Investigation of Tributyl Citrate Synthesis under the Promotion of Hydrate Molten Salts for Research and Innovation Training. University Chemistry, 2024, 39(11): 232-240. doi: 10.3866/PKU.DXHX202402057
14. [14]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
15. [15]
  Qingqing SHEN , Xiangbowen DU , Kaicheng QIAN , Zhikang JIN , Zheng FANG , Tong WEI , Renhong LI . Self-supporting Cu/α-FeOOH/foam nickel composite catalyst for efficient hydrogen production by coupling methanol oxidation and water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1953-1964. doi: 10.11862/CJIC.20240028
16. [16]
  Shuying Zhu , Shuting Wu , Ou Zheng . Improvement and Expansion of the Experiment for Determining the Rate Constant of the Saponification Reaction of Ethyl Acetate. University Chemistry, 2024, 39(4): 107-113. doi: 10.3866/PKU.DXHX202310117
17. [17]
  Jinglun Wang , Hu Zhou , Baishu Zheng , Guobin Li , Ming Yue , Zhihua Zhou . Exploration and Practice of “Four Cooperations and Four Integrations” to Cultivate Innovative Talents in Chemical Materials in Local Colleges. University Chemistry, 2024, 39(7): 93-98. doi: 10.12461/PKU.DXHX202405013
18. [18]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
19. [19]
  Kexin Dong , Chuqi Shen , Ruyu Yan , Yanping Liu , Chunqiang Zhuang , Shijie Li . Integration of Plasmonic Effect and S-Scheme Heterojunction into Ag/Ag₃PO₄/C₃N₅ Photocatalyst for Boosted Photocatalytic Levofloxacin Degradation. Acta Physico-Chimica Sinica, 2024, 40(10): 2310013-. doi: 10.3866/PKU.WHXB202310013
20. [20]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117

Get Citation

PDF

XML

Metrics

PDF Downloads(876)
Abstract views(2581)
HTML views(28)

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