Citation: KONG Xiang-Lei. Effects of Mode-Mode Coupling on Vibrational Frequency Blue Shift in Improper H-Bonded Systems[J]. Acta Physico-Chimica Sinica, ;2012, 28(02): 303-308. doi: 10.3866/PKU.WHXB201112013 shu

Effects of Mode-Mode Coupling on Vibrational Frequency Blue Shift in Improper H-Bonded Systems

KONG Xiang-Lei

1.
State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, P. R. China

Received Date: 31 August 2011
Available Online: 1 December 2011
Fund Project: 国家自然科学基金(21052001)资助项目 (21052001)

Bond shortening of NH/CH due to improper hydrogen bonding is always thought to be accompanied by a blue shift in its corresponding frequency. However, results here show that owing to anharmonic effects, especially the contribution of mode-mode coupling, the blue shift could be greatly decreased. The strong interaction may even, in some cases, cause the previously predicted blue-shifting frequencies by harmonic methods to be red-shifted instead in the gas phase. Though these results need to be clearly verified by further infrared (IR) spectrum experiments in the gas phase for the selected systems, comparisons with previous IR results obtained from matrix isolation experiments strongly support the results of the calculations.
- Improper hydrogen bond,
- Mode-mode coupling,
- Blue shift,
- Infrared spectrometry,
- Anharmonic effect
1. [1]
  (1) (a) Hobza, P.; Spirko, V.; Selzle, H. L.; Schlag, E.W. J. Phys. Chem. A 1998, 102, 2051. (b) Gu, Y.; Kar, T.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411. (c) Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253. (d) Zierkiewicz,W.; Jurecka, P.; Hobza, P. ChemPhysChem 2005, 6, 609. (e) Li, X.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639. (f) Joseph, J.; Jemmis, E. D. J. Am. Chem. Soc. 2007, 129, 4620.
2. [2]
  (2) (a) Liu, L.; Liu,W.; Li, H.; Liu, J.; Yang, Y. J. Phys. Chem. A 2006, 110, 11760. (b) Solimannejad, M.; Massahi, S.; Alkorta, I. Chem. Phys. 2009, 362, 1. (c) Yang, Y.; Liu, Y. Int. J. Quantum Chem. 2010, 110, 1264. (d) Trung, N. T.; Hue, T. T.; Nguyen, M. T. J. Phys. Chem. A 2009, 113, 3245. (e) Liu, Y.; Liu,W. Q.; Li, H. Y.; Yang, Y.; Cheng, S. Chin. J. Chem. 2007, 25, 44. (f) Solimannejad, M.; Scheiner, S. J. Phys. Chem. A 2008, 112, 4120. (g) Shirhatti, P. R.;Wategaonkar, S. Phys. Chem. Chem. Phys. 2010, 12, 6650.
3. [3]
  (3) (a) Nie, J.; Li, A. Y.; Yan, X. H. Acta Phys. -Chim. Sin. 2008, 24, 2000. [倪杰, 黎安勇, 闫秀花. 物理化学学报, 2008, 24, 2000.] (b) Li, A. Y. Sci. China Ser. B-Chem. 2008, 38, 557. [黎安勇. 中国科学B辑: 化学, 2008, 38, 557.] (c)Wang, S.W.; Li, A. Y.; Tan, H.W. Chem. J. Chin. Univ. 2007, 28, 1962. [王素纹, 黎安勇, 谭宏伟. 高等学校化学学报, 2007, 28, 1962.]
4. [4]
  (4) Donoso-Tauda, O.; Jaque, P.; Santos, J. C. Phys. Chem. Chem. Phys. 2011, 13, 1552.
5. [5]
  (5) Torrent-Sucarrat, M.; Anglada, J. M.; Luis, J. M. Phys. Chem. Chem. Phys. 2009, 11, 6377.
6. [6]
  (6) (a) Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10332. (b) Chaban, G. M.; Jung, J. O.; Gerber, R. B. J. Phys. Chem. A 2000, 104, 2772. (c) Asmis, K. R.; Pivonka, N. L.; Santambrogio, G.; Brummer, M.; Kaposta, C.; Neumark, D. M.;Woste, L. Science 2003, 299, 1375. (d) Adesokan, A. A.; Gerber, R. B. J. Phys. Chem. A 2009, 113, 1905. (e) Yagi, K.; Hirao, K.; Taketsugu, T.; Schmidt, M.W.; rdon, M. S. J. Chem. Phys. 2004, 121, 1383.
7. [7]
  (7) Peters, N. J. S. J. Phys. Chem. A 1998, 102, 7001.
8. [8]
  (8) (a) Forda, T. A.; Glasser, L. J. Mol. Struct. -Theochem 1997, 398-399, 381. (b) ng, X. L.; Zhou, Z. Y.; Zhang, H.; Liu, S. Z. J. Mol. Struct. -Theochem 2005, 718, 23.
9. [9]
  (9) Schmidt, M.W.; Baldridge, K. K.; Boatz, J. J.; Elbert, S. T.; rdon, M. S.; Jensen, J. J.; Koseki, S.; Matsunage, N.; Nguyen, K. A.; Su, S.;Windus, T. L.; Dupuis, M.; Mon mery, J. A. J. Comput. Chem. 1993, 19, 1347.
10. [10]
  (10) Jacox, M. E. J. Phys. Chem. Ref. Data 1984, 13, 945.
11. [11]
  (11) Jacox, M. E.; Milligan, D. E. J. Mol. Spectrosc. 1973, 48, 536.
12. [12]
  (12) Müller, R. P.; Huber, J. R. Reviews of Chemical Intermediates 1984, 5, 423
13. [13]
  (13) Bouwens, R. J.; Hammerschmidt, J. A.; Graeskowiak, M. M.; Stefink, T. A.; Yorba, P. M.; Polik,W. F. J. Chem. Phys. 1996, 104, 460.
14. [14]
  (14) (a) Khoshkhoo, H.; Nixon, E. R. Spectrochim. Acta A 1973, 29, 603. (b) Nelander, B. J. Chem. Phys. 1980, 73, 1034. (c) van der Zwet, G. P.; Allamandola, L. J.; Baas, F.; Greenberg, J. M. J. Mol. Struct. 1989, 195, 213.
15. [15]
  (15) (a) Jacox, M. E. J. Phys. Chem. 1984, 88, 3373. (b) Müller, R. P.; Russegger, P.; Huber, J. R. Chem. Phys. 1982, 70, 281.
16. [16]
  (16) Wang, G. X.; Zhao, J.;Wang, J. P. Science China Chemistry 2011, 41, 1387. [王桂秀, 赵娟, 王建平. 中国科学: 化学, 2011, 41, 1387.]
17. [17]
  (17) (a) Kohout, F. C.; Lampe, F.W. J. Am. Chem. Soc. 1965, 87, 5795. (b) Schafirovich, V.; Lymar, S. V. Proc. Natl. Acad. Sci. U. S. A. 2002, 99, 7340.
1. [1]
  Zhengxuan Chang , Haoyang Jiang , Weiguang Zhao . Development of an AI-powered infrared spectroscopy recognition and teaching assistance system for halogenated n-butane preparation experiment. University Chemistry, 2026, 41(7): 430-440. doi: 10.12461/PKU.DXHX202505070
2. [2]
  Lihua Jin , Lei Tian , Chaozhan Wang , Jiawei Liu , Quan Bai , Yan Li . Teaching Exploration and Practice of the Instrumental Analysis Experiment “Distinguishing Green Plastic Bags by Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy”. University Chemistry, 2026, 41(2): 360-365. doi: 10.12461/PKU.DXHX202502089
3. [3]
  Supin Zhao , Jing Xie . Understanding the Vibrational Stark Effect of Water Molecules Using Quantum Chemistry Calculations. University Chemistry, 2025, 40(3): 178-185. doi: 10.12461/PKU.DXHX202406024
4. [4]
  Yang Wang , Yunpeng Fu , Xiaoji Liu , Guotao Zhang , Guobin Li , Wanqiang Liu , Jinglun Wang . Structural Analysis of Nitrile Solutions Based on Infrared Spectroscopy Probes. University Chemistry, 2025, 40(4): 367-374. doi: 10.12461/PKU.DXHX202406113
5. [5]
  Ying Zhu , Dongliang Tian , Ting Wang , Mingjie Liu . Integrating fundamentals, frontiers, and applications in basic chemistry education: a case study on hydrogen bond structures for cultivating top science and engineering talent. University Chemistry, 2026, 41(6): 35-39. doi: 10.12461/PKU.DXHX202509074
6. [6]
  Chenxu Gong , Chunfa Xu , Hong Yan , Yuanming Li , Yaofeng Yuan , Yu-wu Zhong , Keyin Ye . 核磁共振碳谱中¹⁹F-¹³C自旋耦合效应及实例分析. University Chemistry, 2026, 41(9): 457-464. doi: 10.12461/PKU.DXHX202509072
7. [7]
  Shi-Yu Lu , Wenzhao Dou , Jun Zhang , Ling Wang , Chunjie Wu , Huan Yi , Rong Wang , Meng Jin . Amorphous-Crystalline Interfaces Coupling of CrS/CoS₂ Few-Layer Heterojunction with Optimized Crystallinity Boosted for Water-Splitting and Methanol-Assisted Energy-Saving Hydrogen Production. Acta Physico-Chimica Sinica, 2024, 40(8): 2308024-0. doi: 10.3866/PKU.WHXB202308024
8. [8]
  Xin Feng , Kexin Guo , Chunguang Jia , Bowen Liu , Suqin Ci , Junxiang Chen , Zhenhai Wen . Hydrogen Generation Coupling with High-Selectivity Electrocatalytic Glycerol Valorization into Formate in an Acid-Alkali Dual-Electrolyte Flow Electrolyzer. Acta Physico-Chimica Sinica, 2024, 40(5): 2303050-0. doi: 10.3866/PKU.WHXB202303050
9. [9]
  Ze Luo , Yukun Zhu , Yadan Luo , Guangmin Ren , Yonghong Wang , Hua Tang . Photocatalytic selective oxidation of 5-hydroxymethylfurfural coupled with H₂ evolution over In₂O₃/ZnIn₂S₄ S-scheme heterojunction. Acta Physico-Chimica Sinica, 2026, 42(3): 100166-0. doi: 10.1016/j.actphy.2025.100166
10. [10]
  Junyu Peng , Feng Wang , Hongmei Yuan , Xiaoli Sun . Exploration of the “Sheep-Flock Effect” Teaching Model Based on Dual Preview: Taking Instrumental Analysis Experiment Courses in Local Universities as an Example. University Chemistry, 2025, 40(9): 310-317. doi: 10.12461/PKU.DXHX202412098
11. [11]
  Kaixin Lai , Ke Wang , Xinwei Tang , Tian Sun , Yan Li , Zhiwei Hu , Wei Li , Wei Hong , Wenkai Chen , Xinyi Jiang , Zicheng Wang , Tianxi Liu . Selective thermal radiation polyimide composite fabric for efficient infrared stealth and electromagnetic protection. Acta Physico-Chimica Sinica, 2026, 42(7): 100272-. doi: 10.1016/j.actphy.2026.100272
12. [12]
  Zhengjie Miao , Chuanqiang Zhou , Yuanyuan Ren , Xiangping Xu , Ju Xie , Jie Han . Hierarchical chiral nanoribbons of achiral oligoaniline: temperature induced helicity inversion and enantioselective crystallization application. Acta Physico-Chimica Sinica, 2026, 42(10): 100256-0. doi: 10.1016/j.actphy.2026.100256
13. [13]
  Suqing Shi , Anyang Li , Yuan He , Jianli Li , Xinjun Luan . Exploration and Practice of the “Progressive” Integrated Training Mode for Innovative Chemistry Talents at Comprehensive Universities in Western China. University Chemistry, 2024, 39(6): 42-49. doi: 10.3866/PKU.DXHX202402009
14. [14]
  Geshan Zhang , Haodong Tang , Zongjian Liu , Feng Feng . Application of the BOPPPS Effective Teaching Model in Bilingual Physical Chemistry Instruction: A Case on Colligative Properties of Dilute Solutions. University Chemistry, 2025, 40(11): 376-381. doi: 10.12461/PKU.DXHX202412127
15. [15]
  Peiyan Ma , Zheng Xie , Chen Wang . “元素周期表与元素性质的周期性变化”的线上线下混合式教学模式课程设计. University Chemistry, 2026, 41(8): 8-18. doi: 10.12461/PKU.DXHX202508015
16. [16]
  Gang Ma , Siyu Jin , Bo Zheng , Lingyan Gao . Bound Water: Intelligent Regulation from Biological Hydrogen-Bond Networks to Artificial Materials. University Chemistry, 2026, 41(4): 275-279. doi: 10.12461/PKU.DXHX202504088
17. [17]
  Tuerxun Jianaer , Wen Zhang , Abuduaihaiti Miriguli , Ruikang Tan . Design and practice of a blended teaching model for organic chemistry based on task-driven learning: a case study of “conjugated systems and conjugation effects”. University Chemistry, 2026, 41(7): 1-7. doi: 10.12461/PKU.DXHX202504009
18. [18]
  Yongchao ZHU , Wenjie LIANG , Hai XU . Raman spectroscopic layer-dependent of Bi₂SeO₅ nanosheets and their encapsulation performance for two-dimensional materials. Chinese Journal of Inorganic Chemistry, 2026, 42(3): 584-592. doi: 10.11862/CJIC.20250217
19. [19]
  Jing Wang , Runlin Xia , Yuxuan Zhou , Yuping Liu . Research on electrochemical in situ Raman spectroscopy for nitrate reduction to ammonia: a recommended advanced instrument analysis innovative experiment. University Chemistry, 2026, 41(6): 221-229. doi: 10.12461/PKU.DXHX202506079
20. [20]
  Jinhui Jiang , Jiaqi Sun , Yongyi Chen , Lei Zhang , Pengyu Dong . W₁₈O₄₉/Al-doped SrTiO₃ S-scheme heterojunction aided by the LSPR effect for full-spectrum solar light-driven photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(11): 100145-0. doi: 10.1016/j.actphy.2025.100145

Get Citation

PDF

XML

Metrics

PDF Downloads(774)
Abstract views(2915)
HTML views(52)

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