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]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  Lei Shu , Zhengqing Hao , Kai Yan , Hong Wang , Lihua Zhu , Fang Chen , Nan Wang . Development of a Double-Carbon Related Experiment: Preparation, Characterization and Carbon-Capture Ability of Eggshell-Derived CaO. University Chemistry, 2024, 39(4): 149-156. doi: 10.3866/PKU.DXHX202310134
5. [5]
  Lina Liu , Xiaolan Wei , Jianqiang Hu . Exploration of Subject-Oriented Undergraduate Comprehensive Chemistry Experimental Teaching Based on the “STS Concept”: Taking the Experiment of Gold Nanoparticles as an Example. University Chemistry, 2024, 39(10): 337-343. doi: 10.12461/PKU.DXHX202405112
6. [6]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
7. [7]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
8. [8]
  Chuanming GUO , Kaiyang ZHANG , Yun WU , Rui YAO , Qiang ZHAO , Jinping LI , Guang LIU . Performance of MnO₂-0.39IrO_x composite oxides for water oxidation reaction in acidic media. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1135-1142. doi: 10.11862/CJIC.20230459
9. [9]
  Ruoxi Sun , Yiqian Xu , Shaoru Rong , Chunmiao Han , Hui Xu . The Enchanting Collision of Light and Time Magic: Exploring the Footprints of Long Afterglow Lifetime. University Chemistry, 2024, 39(5): 90-97. doi: 10.3866/PKU.DXHX202310001
10. [10]
  Jiayu Tang , Jichuan Pang , Shaohua Xiao , Xinhua Xu , Meifen Wu . Improvement for Measuring Transference Numbers of Ions by Moving-Boundary Method. University Chemistry, 2024, 39(5): 193-200. doi: 10.3866/PKU.DXHX202311021
11. [11]
  Rui Li , Jiayu Zhang , Anyang Li . Two Levels of Understanding of Chemical Bonds: a Case of the Bonding Model of Hypervalent Molecules. University Chemistry, 2024, 39(2): 392-398. doi: 10.3866/PKU.DXHX202308051
12. [12]
  Danqing Wu , Jiajun Liu , Tianyu Li , Dazhen Xu , Zhiwei Miao . Research Progress on the Simultaneous Construction of C—O and C—X Bonds via 1,2-Difunctionalization of Olefins through Radical Pathways. University Chemistry, 2024, 39(11): 146-157. doi: 10.12461/PKU.DXHX202403087
13. [13]
  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
14. [14]
  Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072
15. [15]
  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
16. [16]
  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
17. [17]
  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
18. [18]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
19. [19]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
20. [20]
  Qiang Xu , Rong Zhang , Liyan Zhang , Jinxuan Liu , Shuo Wu , Rongwen Lv . Exploration and Practice of Ideological and Political Education Construction in the Course of Practical Instrument Analysis Theory. University Chemistry, 2024, 39(6): 132-136. doi: 10.3866/PKU.DXHX202311018

Get Citation

PDF

XML

Metrics

PDF Downloads(1361)
Abstract views(10217)
HTML views(274)

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