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
-
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.
-
-
-
[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) (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) (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) Donoso-Tauda, O.; Jaque, P.; Santos, J. C. Phys. Chem. Chem. Phys. 2011, 13, 1552.
-
[5]
(5) Torrent-Sucarrat, M.; Anglada, J. M.; Luis, J. M. Phys. Chem. Chem. Phys. 2009, 11, 6377.
-
[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]
-
[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) 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]
-
[11]
(11) Jacox, M. E.; Milligan, D. E. J. Mol. Spectrosc. 1973, 48, 536.
-
[12]
(12) Müller, R. P.; Huber, J. R. Reviews of Chemical Intermediates 1984, 5, 423
-
[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) (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) (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) 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) (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]
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
-
[2]
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
-
[3]
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
-
[4]
Mengfei He , Chao Chen , Yue Tang , Si Meng , Zunfa Wang , Liyu Wang , Jiabao Xing , Xinyu Zhang , Jiahui Huang , Jiangbo Lu , Hongmei Jing , Xiangyu Liu , Hua Xu . Epitaxial Growth of Nonlayered 2D MnTe Nanosheets with Thickness-Tunable Conduction for p-Type Field Effect Transistor and Superior Contact Electrode. Acta Physico-Chimica Sinica, 2025, 41(2): 100016-. doi: 10.3866/PKU.WHXB202310029
-
[5]
Qiuyu Xiang , Chunhua Qu , Guang Xu , Yafei Yang , Yue Xia . A Journey beyond “Alum”. University Chemistry, 2024, 39(11): 189-195. doi: 10.12461/PKU.DXHX202404094
-
[6]
Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
-
[7]
Jiahui CHEN , Tingting ZHENG , Xiuyun ZHANG , Wei LÜ . Research progress of near-infrared absorption inorganic nanomaterials in photothermal and photodynamic therapy of tumors. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2396-2414. doi: 10.11862/CJIC.20240106
-
[8]
Han ZHANG , Jianfeng SUN , Jinsheng LIANG . Hydrothermal synthesis and luminescent properties of broadband near-infrared Na3CrF6 phosphor. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 349-356. doi: 10.11862/CJIC.20240098
-
[9]
Chengxia Tong , Yajie Li , Jin Yan , Xuejian Qu , Shigang Wei , Yong Fan , Zhiguang Song , Yupeng Guo . The Construction and Practice of a Comprehensive and Three-Dimensional Practical Education Model. University Chemistry, 2024, 39(7): 49-55. doi: 10.12461/PKU.DXHX202404155
-
[10]
Junlin Yan , Changhao Wang , Quanguo Zhai , Chenghui Liu , Dong Xue . A New Construction Model and Practice of Demonstration Center for Experimental Chemistry Education. University Chemistry, 2024, 39(7): 64-68. doi: 10.12461/PKU.DXHX202405005
-
[11]
Weizhou Jiao , Zhiwei Liu , Chao Zhang , Zhiguo Yuan , Guisheng Qi , Jing Gao . Construction and Implementation of a Mode of Chemical Talent Training Driven by Practice and Innovation Ability. University Chemistry, 2024, 39(7): 76-81. doi: 10.12461/PKU.DXHX202405011
-
[12]
Yecang Tang , Shan Ling , Zhen Fang . Exploration of a Hierarchical and Integration-Oriented Talent Training Model in the Demonstration Center for Experimental Chemistry Education. University Chemistry, 2024, 39(7): 188-192. doi: 10.12461/PKU.DXHX202405107
-
[13]
Xu Liu , Chengfang Liu , Jie Huang , Xiangchun Li , Wenyong Lai . Research on the Application of Diversified Teaching Models in the Teaching of Physical Chemistry. University Chemistry, 2024, 39(8): 112-118. doi: 10.3866/PKU.DXHX202402021
-
[14]
Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Exploration on the Integration Mode of Instrumental Analysis with Science and Education under the Background of Artificial Intelligence Era. University Chemistry, 2024, 39(8): 365-374. doi: 10.12461/PKU.DXHX202403014
-
[15]
Yan Liu , Xiaojun Han , Ping Xu , Guoxu Zhang , Yu Wang , Zhicheng Zhang , Dianpeng Qi . “Five Measures” Based Science and Education Integration Experimental Teaching Mode to Promote the Construction of “Specialized Experiment” Curriculum. University Chemistry, 2024, 39(10): 299-307. doi: 10.12461/PKU.DXHX202405002
-
[16]
Wenliang Wang , Weina Wang , Lixia Feng , Nan Wei , Sufan Wang , Tian Sheng , Tao Zhou . Proof and Interpretation of Severe Spectroscopic Selection Rules. University Chemistry, 2025, 40(3): 415-424. doi: 10.12461/PKU.DXHX202408063
-
[17]
Qi Wang , Yicong Gao , Feng Lu , Quli Fan . Preparation and Performance Characterization of the Second Near-Infrared Phototheranostic Probe: A New Design and Teaching Practice of Polymer Chemistry Comprehensive Experiment. University Chemistry, 2024, 39(11): 342-349. doi: 10.12461/PKU.DXHX202404141
-
[18]
Yaqian Duan , Juan Su , Meiyu Lin , Yuxin Fang , Wenyi Liang . Exploration of the Implementation Path of Ideological and Political Education in the “Dual-Track Teaching” Model: a Case Study of Analytical Chemistry Experiment. University Chemistry, 2024, 39(2): 181-188. doi: 10.3866/PKU.DXHX202307024
-
[19]
Liqiang Lu , Qin Shuai , Xike Tian , Chenggang Zhou , Guo'e Cheng , Bo han , Yulun Nie , Hongtao Zheng , Lei Ouyang . Exploration and Practice of Deep Integration of Production and Education in Applied Chemistry Major under the Background of Emerging Engineering Education. University Chemistry, 2024, 39(3): 138-142. doi: 10.3866/PKU.DXHX202309015
-
[20]
Yaqing Zhou , Jialin Liu , Jili Wang , Xin Zhou , Yong Sun , Wenhai Wu . Reform and Exploration of Assessment Models for Elective Courses in Local Universities: A Case Study of Hanjiang Normal University. University Chemistry, 2024, 39(4): 244-250. doi: 10.3866/PKU.DXHX202309056
-
[1]
Metrics
- PDF Downloads(774)
- Abstract views(2332)
- HTML views(3)