Simulating surface-enhanced Raman optical activity using atomistic electrodynamics-quantum mechanical models

Journal of Physical Chemistry A

Volumn 118, Issue 39, 2014, Pages 9069-9079

  Chulhai, Dhabih V ^a   Jensen, Lasse ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MECHANICAL MODEL; SURFACE-ENHANCED RAMAN;

EID: 84907766723     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp502107f     Document Type: Article

References (68)

1. Barron, L. D.; Buckingham, A. D. Vibrational Optical Activity Chem. Phys. Lett. 2010, 492, 199-213
2. Barron, L. D.; Hecht, L.; McColl, I. H.; Blanch, E. W. Raman Optical Activity Comes of Age Mol. Phys. 2004, 102, 731-744
3. Pecul, M. New Applications and Challenges for Computational ROA Spectroscopy Chirality 2009, 21, E98-E104
4. Atkins, P.; Barron, L. Rayleigh Scattering of Polarized Photons by Molecules Mol. Phys. 1969, 16, 453-466
5. Buckingham, A. D.; Dunn, M. B. Optical Activity of Oriented Molecules J. Chem. Soc. A 1971, 1988-1991
6. Barron, L.; Buckingham, A. Rayleigh and Raman Scattering from Optically Active Molecules Mol. Phys. 1971, 20, 1111-1119
7. Barron, L. D.; Bogaard, M. P.; Buckingham, A. D. Raman Scattering of Circularly Polarized Light by Optically Active Molecules J. Am. Chem. Soc. 1973, 95, 603-605
8. Hug, W.; Kint, S.; Bailey, G. F.; Scherer, J. R. Raman Circular Intensity Differential Spectroscopy. Spectra of (-)-α-pinene and (+)-α-phenylethylamine J. Am. Chem. Soc. 1975, 97, 5589-5590
9. Polavarapu, P. L. Why is it Important to Simultaneously Use More Than One Chiroptical Spectroscopic Method for Determining the Structures of Chiral Molecules? Chirality 2008, 20, 664-672
10. Chruszcz-Lipska, K.; Blanch, E. W. In Optical Spectroscopy and Computational Methods in Biology and Medicine; Baranska, M., Ed.; Challenges and Advances in Computational Chemistry and Physics; Springer: Netherlands, 2014; Vol. 14, Chapter 4, pp 61-81.
11. Abdali, S. Observation of SERS Effect in Raman Optical Activity, a New Tool for Chiral Vibrational Spectroscopy J. Raman Spectrosc. 2006, 37, 1341-1345
12. Abdali, S.; Johannessen, C.; Nygaard, J.; Nørbygaard, T. Resonance Surface Enhanced Raman Optical Activity of Myoglobin as a Result of Optimized Resonance Surface Enhanced Raman Scattering Conditions J. Phys.: Condens. Matter 2007, 19, 285205
13. Johannessen, C.; White, P. C.; Abdali, S. Resonance Raman Optical Activity and Surface Enhanced Resonance Raman Optical Activity Analysis of Cytochrome c J. Phys. Chem. A 2007, 111, 7771-7776
14. Abdali, S.; Blanch, E. W. Surface Enhanced Raman Optical Activity (SEROA) Chem. Soc. Rev. 2008, 37, 980-992
15. Osinska, K.; Pecul, M.; Kudelski, A. Circularly Polarized Component in Surface-enhanced Raman Spectra Chem. Phys. Lett. 2010, 496, 86-90
16. Sun, M.; Zhang, Z.; Wang, P.; Li, Q.; Ma, F.; Xu, H. Remotely Excited Raman Optical Activity Using Chiral Plasmon Propagation in Ag Nanowires Light: Sci. Appl. 2013, 2, e112
17. Efrima, S. The Effect of Large Electric Field Gradients on the Raman Optical Activity of Molecules Adsorbed on Metal Surfaces Chem. Phys. Lett. 1983, 102, 79-82
18. Efrima, S. Raman Optical Activity of Molecules Adsorbed on Metal Surfaces: Theory J. Chem. Phys. 1985, 83, 1356-1362
19. Hecht, L.; Barron, L. D. Linear Polarization Raman Optical Activity. The Importance of the Non-resonant Term in the Kramers-Heisenberg-Dirac Dispersion Formula Under Resonance Conditions Chem. Phys. Lett. 1994, 225, 519-524
20. Hecht, L.; Barron, L. Rayleigh and Raman Optical Activity from Chiral Surfaces and Interfaces J. Mol. Struct.: THEOCHEM 1995, 348, 217-220 Molecular Spectroscopy and Molecular Structure 1994.
21. Janesko, B. G.; Scuseria, G. E. Surface Enhanced Raman Optical Activity of Molecules on Orientationally Averaged Substrates: Theory of Electromagnetic Effects J. Chem. Phys. 2006, 125, 124704
22. Bouř, P. Matrix Formulation of the Surface-enhanced Raman Optical Activity Theory J. Chem. Phys. 2007, 126, 136101
23. Novák, V.; Šebestík, J.; Bouř, P. Theoretical Modeling of the Surface-Enhanced Raman Optical Activity J. Chem. Theory Comput. 2012, 8, 1714-1720
24. Acevedo, R.; Lombardini, R.; Halas, N. J.; Johnson, B. R. Plasmonic Enhancement of Raman Optical Activity in Molecules near Metal Nanoshells J. Phys. Chem. A 2009, 113, 13173-13183
25. Lombardini, R.; Acevedo, R.; Halas, N. J.; Johnson, B. R. Plasmonic Enhancement of Raman Optical Activity in Molecules near Metal Nanoshells: Theoretical Comparison of Circular Polarization Methods J. Phys. Chem. C 2010, 114, 7390-7400
26. Kerker, M.; Wang, D.-S.; Chew, H. Surface Enhanced Raman Scattering (SERS) by Molecules Adsorbed at Spherical Particles: Errata Appl. Opt. 1980, 19, 4159-4174
27. Jensen, L. Surface-Enhanced Vibrational Raman Optical Activity: A Time-Dependent Density Functional Theory Approach J. Phys. Chem. A 2009, 113, 4437-4444
28. Janesko, B. G.; Scuseria, G. E. Molecule-Surface Orientational Averaging in Surface Enhanced Raman Optical Activity Spectroscopy J. Phys. Chem. C 2009, 113, 9445-9449
29. Morton, S. M.; Jensen, L. A Discrete Interaction Model/Quantum Mechanical Method for Describing Response Properties of Molecules Adsorbed on Metal Nanoparticles J. Chem. Phys. 2010, 133, 074103
30. Morton, S. M.; Jensen, L. A Discrete Interaction Model/Quantum Mechanical Method to Describe the Interaction of Metal Nanoparticles and Molecular Absorption J. Chem. Phys. 2011, 135, 134103
31. Payton, J. L.; Morton, S. M.; Moore, J. E.; Jensen, L. A Discrete Interaction Model/Quantum Mechanical Method for Simulating Surface-enhanced Raman Spectroscopy J. Chem. Phys. 2012, 136, 214103
32. Payton, J. L.; Morton, S. M.; Moore, J. E.; Jensen, L. A Hybrid Atomistic Electrodynamics-Quantum Mechanical Approach for Simulating Surface-Enhanced Raman Scattering Acc. Chem. Res. 2014, 47, 88-99
33. Rinaldi, J. M.; Morton, S. M.; Jensen, L. A Discrete Interaction Model/Quantum Mechanical Method for Simulating Nonlinear Optical Properties of Molecules near Metal Surfaces Mol. Phys. 2013, 111, 1322-1331
34. Chulhai, D. V.; Jensen, L. Determining Molecular Orientation With Surface-Enhanced Raman Scattering Using Inhomogenous Electric Fields J. Phys. Chem. C 2013, 117, 19622-19631
35. Barron, L. D. In Molecular Light Scattering and Optical Activity, 2 nd ed.; Barron, L. D., Ed.; Cambridge University Press: Cambridge, U.K., 2004.
36. Nafie, L. A. Vibrational Optical Activity: Principles and Applications; John Wiley & Sons, Ltd.: New York, 2011; Chapter 5, pp 131-167.
37. Schulman, J. M.; Detrano, R.; Musher, J. I. Inclusion of Nuclear Motion in Calculations of Optical Properties of Diatomic Molecules Phys. Rev. A 1972, 5, 1125-1131
38. Schulman, J. M.; Detrano, R. Semiclassical Theory of Vibrational Raman Intensities Phys. Rev. A 1974, 10, 1192-1197
39. Schulman, J. M.; Lee, W. S. A Polarizability Theory of the Resonance Raman Effect J. Chem. Phys. 1981, 74, 4930-4935
40. Lee, S. Semiclassical Theory of Radiation Interacting with a Molecule J. Chem. Phys. 1982, 76, 3064-3074
41. Lee, S.-Y. Placzek-type Polarizability Tensors for Raman and Resonance Raman Scattering J. Chem. Phys. 1983, 78, 723-734
42. Jensen, L.; Zhao, L. L.; Autschbach, J.; Schatz, G. C. Theory and Method for Calculating Resonance Raman Scattering from Resonance Polarizability Derivatives J. Chem. Phys. 2005, 123, 174110
43. London, F. Quantum Theory of Interactomic Currents in Aromatic Compounds J. Phys. Radium 1937, 8, 397-409
44. Helgaker, T.; Jørgensen, P. An Electronic Hamiltonian for Origin Independent Calculations of Magnetic Properties J. Chem. Phys. 1991, 95, 2595-2601
45. Bak, K. L.; Hansen, A. E.; Ruud, K.; Helgaker, T.; Olsen, J.; Jørgensen, P. Ab Initio Calculation of Electronic Circular Dichroism for Trans-cyclooctene Using London Atomic Orbitals Theor. Chim. Acta 1995, 90, 441-458
46. Olsen, J.; Jørgensen, P. Linear and Nonlinear Response Functions for an Exact State and for an MCSCF State J. Chem. Phys. 1985, 82, 3235-3264
47. Krykunov, M.; Autschbach, J. Calculation of Static and Dynamic Linear Magnetic Response in Approximate Time-dependent Density Functional Theory J. Chem. Phys. 2007, 126, 24101
48. Pedersen, T. B.; Koch, H.; Boman, L.; Sanchez de Meras, A. M. Origin Iinvariant Calculation of Optical Rotation Without Recourse to London Orbitals Chem. Phys. Lett. 2004, 393, 319-326
49. Baerends, E.; Autschbach, J.; Bérces, A.; Bickelhaupt, F.; Bo, C.; Boerrigter, P.; Cavallo, L.; Chong, D.; Deng, L.; Dickson, R.; Amsterdam Density Functional, 2013; http://www.scm.com.
50. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
51. Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Towards an order-N DFT method Theor. Chem. Acc. 1998, 99, 391-403
52. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymtotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
53. Perdew, J. P. Density-functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 33, 8822-8824
54. Zhao, L.; Jensen, L.; Schatz, G. C. Pyridine-Ag20 Cluster: A Model System for Studying Surface-Enhanced Raman Scattering J. Am. Chem. Soc. 2006, 128, 2911-2919
55. Jensen, L.; Autschbach, J.; Schatz, G. C. Finite Lifetime Effects on the Polarizability Within Time-dependent Density-functional Theory J. Chem. Phys. 2005, 122, 224115
56. Zhao, L. L.; Jensen, L.; Schatz, G. C. Surface-Enhanced Raman Scattering of Pyrazine at the Junction between Two Ag20 Nanoclusters Nano Lett. 2006, 6, 1229-1234
57. Jensen, L.; Schatz, G. C. Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependant Density Functional Theory J. Phys. Chem. A 2006, 110, 5973-5977
58. Jensen, L. L.; Jensen, L. Electrostatic Interaction Model for the Calculation of the Polarizability of Large Noble Metal Nanoclusters J. Phys. Chem. C 2008, 112, 15697-15703
59. Jensen, L. L.; Jensen, L. Atomistic Electrodynamics Model for Optical Properties of Silver Nanoclusters J. Phys. Chem. C 2009, 113, 15182-15190
60. Johnson, P. B.; Christy, R. W. Optical Constants of the Noble Metals Phys. Rev. B 1972, 6, 4370-4379
61. Moskovits, M.; DiLella, D. P.; Maynard, K. J. Surface Raman Spectroscopy of a Number of Cyclic Aromatic Molecules Adsorbed on Silver: Selection Rules and Molecular Reorientation Langmuir 1988, 4, 67-76
62. Sass, J. K.; Neff, H.; Moskovits, M.; Holloway, S. Electric Field Gradient Effects on the Spectroscopy of Adsorbed Molecules J. Phys. Chem. 1981, 85, 621-623
63. Moskovits, M.; DiLella, D. P. Surface-enhanced Raman Spectroscopy of Benzene and Benzene-d6 Adsorbed on Silver J. Chem. Phys. 1980, 73, 6068-6075
64. Wolkow, R. A.; Moskovits, M. Benzene Adsorbed on Silver: An Electron Energy Loss and Surface-enhanced Raman Study J. Chem. Phys. 1986, 84, 5196-5199
65. Jensen, L.; Aikens, C. M.; Schatz, G. C. Electronic Structure Methods for Studying Surface-enhanced Raman Scattering Chem. Soc. Rev. 2008, 37, 1061-1073
66. Gersten, J.; Nitzan, A. Electromagnetic Theory of Enhanced Raman Scattering by Molecules Adsorbed on Rough Surfaces J. Chem. Phys. 1980, 73, 3023-3037
67. 4 Enhancement Factor in Surface Enhanced Raman Spectroscopy Chem. Phys. Lett. 2006, 423, 63-66
68. Johannessen, C.; Blanch, E. W.; Villani, C.; Abbate, S.; Longhi, G.; Agarwal, N. R.; Tommasini, M.; Lightner, D. A. Raman and ROA Spectra of (-) and (+)-2-Br-Hexahelicene: Experimental and DFT Studies of a pi-Conjugated Chiral System J. Phys. Chem. B 2013, 117, 2221-2230