Citation: ZHANG Yu, MA Ning, WANG Wei-Zhou. Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 499-503. doi: 10.3866/PKU.WHXB201112303 shu

Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited

1.
College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022, Henan Province, P. R. China

Received Date: 4 November 2011
Available Online: 30 December 2011
Fund Project: 国家自然科学基金(21173113) (21173113) 河南省高等学校青年骨干教师资助计划项目(2010GGJS-166) (2010GGJS-166)河南省教育厅自然科学研究计划项目(2010A150017, 2011B150024)资助 (2010A150017, 2011B150024)

The correlation between the X―H bond-length change and the corresponding X―H stretching frequency shift upon X ―H···Y (Y is an electron donor) hydrogen bond formation is the basis for the spectroscopic detection and investigation of the hydrogen bond. However, this view has been questioned in a recent report, suggesting that the widely accepted correlation between the bond-length change and the frequency shift in hydrogen-bonded complexes is unreliable (McDowell, S. A. C.; Buckingham, A. D. J. Am. Chem. Soc. 2005, 127, 15515.). In this work, several robust computational methods have been used to investigate this issue. The results clearly show that a computational artifact leads to the conclusion incorrectly reported by McDowell and Buckingham and that the correlation between the X―H bond-length change and the corresponding X―H stretching frequency shift is still very od in the hydrogen-bonded complexes studied.
- Hydrogen-bonded complex,
- Correlation,
- Bond-length change,
- Vibrational frequency shift,
- Density functional theory
1. [1]
  (1) Desiraju, G. R. Angew. Chem. Int. Edit. 2011, 50, 52.
2. [2]
  (2) Arunan, E.; Desiraju, G. R.; Klein, R. A.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D. C.; Crabtree, R. H.; Dannenberg, J. J.; Hobza, P.; Kjaergaard, H. G.; Le n, A. C.; Mennucci, B.; Nesbitt, D. J. Pure Appl. Chem. 2011, 83, 1619.
3. [3]
  (3) Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253.
4. [4]
  (4) Li, X.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639.
5. [5]
  (5) McDowell, S. A. C. Buckingham, A. D. J. Am. Chem. Soc. 2005, 127, 15515.
6. [6]
  (6) Lu, P.; Lin, G. Q.; Li, J. C. Theochem 2005, 723, 95.
7. [7]
  (7) Sun, T.;Wang, Y. B. Acta Phys. -Chim. Sin. 2011, 27, 2553. [孙涛, 王一波. 物理化学学报, 2011, 27, 2553.]
8. [8]
  (8) Schwabe, T.; Grimme, S. Acc. Chem. Res. 2008, 41, 569.
9. [9]
  (9) Sherrill, C. D. J. Chem. Phys. 2010, 132, 110902.
10. [10]
  (10) Wang,W.; Zhang, Y.; Ji, B.; Tian, A. J. Chem. Phys. 2011, 134, 224303.
11. [11]
  (11) Sándorfy, C. J. Mol. Struct. 2006, 790, 50.
12. [12]
  (12) Frisch, M. J.; Trucks, G.W.; Schlegel H. B.; et al. Gaussian 09, Revision C.01, Gaussian, Inc.,Wallingford CT, 2010.
13. [13]
  (13) Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 1009.
14. [14]
  (14) Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157.
15. [15]
  (15) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215.
16. [16]
  (16) Grimme, S. J. Chem. Phys. 2006, 124, 034108.
17. [17]
  (17) Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2007, 9, 3397.
18. [18]
  (18) Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2006, 8, 4398.
19. [19]
  (19) Pitoňák, M.; Janowski, T.; Neogrády, P.; Pulay, P.; Hobza, P. J. Chem. Theory Comput. 2009, 5, 1761.
20. [20]
  (20) Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
21. [21]
  (21) Zhao, G. J.; Han, K. L. Acc. Chem. Res. 2011, ASAP, doi: 10.1021/ar200135h.
1. [1]
  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
2. [2]
  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
3. [3]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
4. [4]
  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
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]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
7. [7]
  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
8. [8]
  Xinwan Zhao , Yue Cao , Minjun Lei , Zhiliang Jin , Tsubaki Noritatsu . Constructing S-scheme heterojunctions by integrating covalent organic frameworks with transition metal sulfides for efficient noble-metal-free photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(12): 100152-0. doi: 10.1016/j.actphy.2025.100152
9. [9]
  Yuai Duan , Xuanyu Gan , Yao Fu , Yingjie Cao , Hongliang Han , Zhanfang Ma . Application and Innovative Design of Digital Technology in the Preparation Experiment of Cis(Trans)-Diglycine Copper Complexes. University Chemistry, 2026, 41(1): 373-381. doi: 10.12461/PKU.DXHX202504048
10. [10]
  Jiantuo Chen , Fanpeng Shang , Mingxin Zheng . Analysis and Expansion of Metal-Metal Multiple Bond Related Questions in the 38th Chemistry Olympiad (Preliminary). University Chemistry, 2026, 41(2): 435-438. doi: 10.12461/PKU.DXHX202502043
11. [11]
  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
12. [12]
  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
13. [13]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429
14. [14]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
15. [15]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
16. [16]
  Haifeng ZHENG , Xingzhe GUO , Yunwei WEI , Xinfang WANG , Huimin QI , Yuting YAN , Jie ZHANG , Bingwen LI . Post-synthetic modification strategy to construct Co-MOF composites for boosting oxygen evolution reaction activity. Chinese Journal of Inorganic Chemistry, 2026, 42(1): 193-202. doi: 10.11862/CJIC.20250029
17. [17]
  Chenxu Gong , Weizhen Wang , Ruiying Zhang , Wenfeng Wang , Yuanming Li , Yaofeng Yuan , Keyin Ye . Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene. University Chemistry, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076
18. [18]
  Shuangshuang Mao , Juhua Luo , Bingjie Han , Jiahuan Shi , Yujia Gu . Covalent organic framework-derived Fe₃C/NC/TiO₂ heterostructures for high-performance electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(7): 100290-. doi: 10.1016/j.actphy.2026.100290
19. [19]
  Yinhu YU , Yupeng TANG , Guilin WANG , Haiying YANG , Nan LI . Computational study of TM₈B₆ (TM=Ni, Pd) as reversible hydrogen storage materials. Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1321-1336. doi: 10.11862/CJIC.20250333
20. [20]
  Hao Wu , Fengqi Li , Xinwei Shi , Haifeng Bian , Qing Zhou , Shunshun Jia , Yujie Ma , Jian Gu , Jingzi Zhang , Shuijian He , Xiangkang Meng . Machine-learning guides discovery of multi-principal element alloys as electrocatalyst for hydrogen evolution reaction. Acta Physico-Chimica Sinica, 2026, 42(8): 100227-0. doi: 10.1016/j.actphy.2025.100227

Get Citation

PDF

XML

Metrics

PDF Downloads(1361)
Abstract views(11083)
HTML views(384)

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