OH-stretching in synthetic hydrogen-bonded chains

Journal of Physical Chemistry B

Volumn 118, Issue 23, 2014, Pages 6256-6264

  Van Der Vegte, C P ^a   Knop, S ^b   Vohringer P ^b   Knoester, J ^a   Jansen, T L C ^a  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHAINS; INFRARED SPECTROSCOPY; PUMPS; STEREOCHEMISTRY; STEREOSELECTIVITY;

DELOCALIZATIONS; HOMOGENEOUS BROADENING; HYDROGEN BOND DYNAMICS; HYDROGEN-BONDED CHAINS; HYDROXYL GROUPS; POLYALCOHOLS; PUMP FREQUENCY; VIBRATIONAL LIFETIME;

HYDROGEN BONDS;

ALCOHOL DERIVATIVE; HYDROGEN; OXYGEN;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; STATISTICAL MODEL; VIBRATION;

ALCOHOLS; COMPUTER SIMULATION; HYDROGEN; HYDROGEN BONDING; LINEAR MODELS; MODELS, CHEMICAL; OXYGEN; SPECTROPHOTOMETRY, INFRARED; VIBRATION;

EID: 84902477678     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp504267h     Document Type: Article

References (58)

1. Pimentel, G. C.; Sederholm, C. H. Correlation of Infrared Stretching Frequencies and Hydrogen Bond Distances in Crystals J. Chem. Phys. 1956, 24, 639
2. Stryer, L.; Tymoczko, J. L.; Berg, J. M. Biochemistry, 5 th ed.; Freeman: New York, 2002.
3. Agmon, N. The Grotthuss mechanism Chem. Phys. Lett. 1995, 244, 456-462
4. Mohammed, O. F.; Pines, D.; Dreyer, J.; Pines, E.; Nibbering, E. T. J. Sequential proton transfer through water bridges in acid-base reactions Science 2005, 310, 83-86
5. Tielrooij, K. J.; Timmer, R. L. A.; Bakker, H. J.; Bonn, M. Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy Phys. Rev. Lett. 2009, 102, 198303
6. Liang, C.; Jansen, T. L. C. Proton Transport in a Binary Biomimetic Solution Revealed by Molecular Dynamics Simulation J. Chem. Phys. 2011, 135, 114502
7. Groot, B. L. d.; Frigato, T.; Helms, V.; Grobmüller, H. The Mechanism of Proton Exclusion in the Aquaporin-1 Water Channel J. Mol. Biol. 2003, 333, 279-293
8. Tajkhorshid, E.; Nollert, P.; Jensen, M. O.; Miercke, L. J. W.; O'Connell, J.; Stroud, R. M.; Schulten, K. Control of the Selectivity of the Aquaporin Water Channel Family by Global Orientation Tuning Science 2002, 296, 525-530
9. Pomes, R.; Roux, B. Structure and Dynamics of a Proton Wire: A Theoretical Study of H+ Translocation Along The Single-File Water Chain in the Gramicidin A Chanel Biophys. J. 1996, 71, 19-39
10. Liang, C.; Knoester, J.; Jansen, T. L. C. Proton Transport in a Membrane Protein Channel: Two-Dimensional Infrared Spectrum Modeling J. Phys. Chem. B 2012, 116, 6336-6345
11. Steele, B.; Heinzel, A. Materials for Fuel-Cell Technologies Nature 2001, 414, 345-352
12. Woutersen, S.; Emmerichs, U.; Bakker, H. J. Femtosecond Mid-IR Pump-Probe Spectroscopy of Liquid Water: Evidence for a Two-Component Structure Science 1997, 278, 658-660
13. Olschewski, M.; Knop, S.; Lindner, J.; Vöhringer, P. From Single Hydrogen Bonds to Extended Hydrogen-Bond Wires: Low-Dimensional Model Systems for Vibrational Spectroscopy of Associated Liquids Angew. Chem., Int. Ed. 2013, 52, 9634-9654
14. Hamm, P.; Lim, M. H.; Hochstrasser, R. M. Structure of the Amide I Band of Peptides Measured by Femtosecond Nonlinear-Infrared Spectroscopy J. Phys. Chem. B 1998, 102, 6123-6138
15. Bakulin, A.; Cringus, D.; Pieniazek, P. A.; Skinner, J. L.; Jansen, T. L. C.; Pshenichnikov, M. S. Dynamics of Water Confined in Reversed Micelles: Multidimensional Vibrational Spectroscopy Study J. Phys. Chem. B 2013, 117, 15545-15558
16. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Science 2003, 301, 1698-1702
17. Asbury, J. B.; Steinel, T.; Stromberg, C.; Gaffney, K. J.; Piletic, I. R.; Fayer, M. D. Hydrogen Bond Breaking probed with Multidimensional Stimulated Vibrational Echo Correlation Spectroscopy J. Chem. Phys. 2003, 119, 12981
18. Kwac, K.; Lee, H.; Cho, M. Non-Gaussian Statistics of Amide I Mode Frequency Fluctuations of N-Methylamide in Methanol Solution: Linear and Nonlinear Vibrational Spectra J. Chem. Phys. 2004, 120, 1477-1490
19. Woutersen, S.; Mu, Y.; Stock, G.; Hamm, P. Hydrogen-Bond Lifetime Measured by Time-Resolved 2D-IR Spectroscopy: N-Methylacetamide in Methanol Chem. Phys. 2001, 266, 137-147
20. Asbury, J. B.; Steinel, T.; Kwac, K.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Dynamics of Water Probed with Vibrational Echo Correlation Spectroscopy J. Chem. Phys. 2004, 121, 12431
21. Auer, B. M.; Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen Bonding and Raman, IR, and 2D-IR Spectroscopy of Dilute HOD in Liquid D2O Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 14215-14220
22. Jansen, T. L. C.; Auer, B. M.; Yang, M.; Skinner, J. L. Two-Dimensional Infrared Spectroscopy and Ultrafast Anisotropy Decay of Water J. Chem. Phys. 2010, 132, 224503
23. Cowan, M. L.; Bruner, B. D.; Huse, N.; Dwyer, J. R.; Chugh, B.; Nibbering, E. T. J.; Elsaesser, T.; Miller, R. J. D. Ultrafast Memory Loss and Energy Redistribution in the Hydrogen Bond Network of Liquid H2O Nature 2005, 434, 199
24. Paarmann, A.; Hayashi, T.; Mukamel, S.; Miller, R. J. D. Nonlinear Response of Vibrational Excitons: Simulating the 2DIR Spectrum of Liquid Water J. Chem. Phys. 2009, 130, 204110
25. Nicodemus, R. A.; Ramasesha, K.; Roberts, S. T.; Tokmakoff, A. Hydrogen Bond Rearrangements in Water Probed with Temperature-Dependent 2DIR J. Phys. Chem. Lett. 2010, 1, 1068-1072
26. Kim, Y. S.; Hochstrasser, R. M. Chemical Exchange 2D IR of Hydrogen-Bond Making and Breaking Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 11185-11190
27. Møller, K. B.; Rey, R.; Hynes, J. T. Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy: A Theoretical Study J. Phys. Chem. A 2004, 108, 1275-1289
28. Woutersen, S.; Bakker, H. J. Resonant Intermolecular Transfer of Vibrational Energy in Liquid Water Nature 1999, 402, 507-509
29. Roberts, S. T.; Loparo, J. J.; Tokmakoff, A. Characterization of Spectral Diffusion from Two-Dimensional Line Shapes J. Chem. Phys. 2006, 125, 084502
30. Kraemer, D.; Cowan, M. L.; Paarmann, A.; Huse, N.; Nibbering, E. T. J.; Elsaesser, T.; Miller, R. J. D. Temperature Dependence of the Two-Dimensional Infrared Spectrum of Liquid H2O Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 437-442
31. Yeremenko, S.; Pshenichnikov, M. S.; Wiersma, D. A. Hydrogen-Bond Dynamics in Water Explored by Heterodyne-Detected Photon Echo Chem. Phys. Lett. 2003, 369, 107
32. Jansen, T. L. C.; Hayashi, T.; Zhuang, W.; Mukamel, S. Stochastic Liouville Equations for Hydrogen-Bonding Fluctuations and their Signatures in Two-Dimensional Vibrational Spectroscopy of Water J. Chem. Phys. 2005, 123, 114504
33. Asbury, J. B.; Steinel, T.; Stromberg, C.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Water dynamics: Vibrational echo correlation spectroscopy and comparison to molecular dynamics simulations J. Phys. Chem. A 2004, 108, 1107-1119 Article.
34. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. Pronounced Non-Condon Effects in the Ultrafast Infrared Spectroscopy of Water J. Chem. Phys. 2005, 123, 044513
35. Schmidt, J. R.; Roberts, S. T.; Loparo, J. J.; Tokmakoff, A.; Fayer, M. D.; Skinner, J. L. Are Water Simulation Models Consistent with Steady-State and Ultrafast Vibrational Spectroscopy Experiments? Chem. Phys. 2007, 341, 143-157
36. Knop, S.; Jansen, T.; Lindner, J.; Vöhringer, P. On the Nature of OH-stretching Vibrations in Hydrogen-Bonded Chains: Pump Frequency Dependent Vibrational Lifetime Phys. Chem. Chem. Phys. 2011, 13, 4641-4650
37. Seehusen, J.; Schwazer, D.; Lindner, J.; Vöhringer, P. Equilibrium and Mid-Infrared Driven Vibrational Dynamics of Artificial Hydrogen-Bonded Networks Phys. Chem. Chem. Phys. 2009, 11, 8484-8495
38. Kwac, K.; Geva, E. A Mixed Quantum-Classical Molecular Dynamics Study of anti-Tetrol and syn-Tetrol Dissolved in Liquid Chloroform II: Infrared Emission Spectra, Vibrational Excited-State Lifetimes, and Nonequilibrium Hydrogen-Bond Dynamics J. Phys. Chem. B 2013, 117, 14457-14467
39. Shi, Q.; Geva, E. A Comparison Between Different Semiclassical Approximations for Optical Response Functions in Nonpolar Liquid Solution. II. The Signature of Excited State Dynamics on Two-Dimensional Spectra J. Chem. Phys. 2008, 129, 124505
40. McRobbie, P. L.; Geva, E. A Benchmark Study of Different Methods for Calculating One- And Two-Dimensional Optical Spectra J. Phys. Chem. A 2009, 113, 10425
41. Hanna, G.; Geva, E. Multidimensional Spectra via the Mixed Quantum-Classical Liouville Method: Signatures of Nonequilibrium Dynamics J. Phys. Chem. B 2009, 113, 9278-9288
42. Kwac, K.; Geva, E. Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon- Tetrachloride Mixtures II: Excited State Hydrogen Bonding Structure and Dynamics, Infrared Emission Spectrum, and Excited State Lifetime J. Phys. Chem. B 2012, 116, 2856
43. Paterson, I.; Scott, J. P. Laboratory Emulation of Polyketide Biosynthesis: An Iterative, Aldol-Based, Synthetic Entry to Polyketide Libratries Using (R)- and (S)-1-(Benzyloxy)-2-Methylpentan-3-One, and Conformational Aspects of Extended Polypropionates J. Chem. Soc., Perkin Trans. 1999, 1, 1003-1014
44. HammesSchiffer, S.; Tully, J. C. Proton Transfer in Solution: Molecular Dynamics with Quantum Transitions J. Chem. Phys. 1994, 101, 4657
45. Tempelaar, R.; Vegte, C. P. v. d.; Knoester, J.; Jansen, T. L. C. Surface Hopping Modeling of Two-Dimensional Spectra J. Chem. Phys. 2013, 138, 164106
46. Auer, B. M.; Skinner, J. L. IR and Raman spectra of Liquid Water: Theory and Interpretation J. Chem. Phys. 2008, 128, 224511
47. Jansen, T. L. C.; Knoester, J. Waiting Time Dynamics in Two-Dimensional Infrared Spectroscopy Acc. Chem. Res. 2009, 42, 1405-1411
48. Spoel, D. v. d.; Lindahl, E.; Hess, A. R.; Buuren, R. v.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Feenstra, K. A.; Drunen, R. v. Gromacs User Manual, version 4.5.6. 2010.
49. Jorgensen, W. L.; Briggs, J. M.; Contreras, M. L. Relative Partition Coefficients for Organic Solutes from Fluid Simulations J. Phys. Chem. 1990, 94, 1683
50. Jorgensen, W. L.; Tirado-Rives, J. The OPLS Potential Functions for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin J. Am. Chem. Soc. 1988, 110, 1657
51. Duijnen, P. T. v.; Swart, M. Molecular and Atomic Polarizabilities: Thole's Model Revisited J. Phys. Chem. A 1998, 102, 2399
52. Ribeiro, A. A. S. T.; Horta, B. A. C.; de Alencastro, R. B. MKTOP: A Program for Automatic Construction of Molecular Topologies J. Braz. Chem. Soc. 2008, 19, 1433-1435
53. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1997, 18, 1463
54. Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L. Combined Electronic Structure/Molecular Dynamics Approach for Ultrafast Infrared Spectroscopy of Dilute HOD in Liquid H2O and D2O J. Chem. Phys. 2004, 120, 8107
55. Fidder, H.; Knoester, J.; Wiersma, D. A. Optical-Properties of Disordered Molecular Aggregates: A Numerical Study J. Chem. Phys. 1991, 95, 7880-7890
56. Thouless, D. J. Electrons in Disordered Systems and the Theory of Localization Phys. Rep. 1974, 13, 93
57. King, J. T.; Baiz, C. R.; Kubarych, K. J. Solvent-Dependent Spectral Diffusion in Hydrogen Bonded "Vibrational Aggregate" J. Phys. Chem. A 2010, 114, 10590-10604
58. Lindner, J.; Vöhringer, P.; Pshenichnikov, M. S.; Cringus, D.; Wiersma, D. A.; Mostovoy, M. Vibrational Relaxation of Pure Water Chem. Phys. Lett. 2006, 421, 329