Plasmonic circular dichroism of 310- and α-helix using a discrete interaction model/quantum mechanics method

Journal of Physical Chemistry A

Volumn 119, Issue 21, 2015, Pages 5218-5223

  Chulhai, Dhabih V ^a   Jensen, Lasse ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; DICHROISM; MOLECULES; STEREOCHEMISTRY;

ACHIRAL MOLECULE; DISCRETE INTERACTION; MOLECULAR REGION; MOLECULAR SIGNATURES; ORIENTATION DEPENDENCE; PLASMON RESONANCES; PLASMONIC NANOPARTICLE; SPECIFIC INTERACTION;

PLASMONS;

EID: 84930663860     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5099188     Document Type: Article

References (39)

1. Greenfield, N. J. Using Circular Dichroism Spectra to Estimate Protein Secondary Structure Nat. Protoc. 2007, 1, 2876-2890
2. Manning, M. C.; Woody, R. W. Theoretical CD Studies of Polypeptide Helices: Examination of Important Electronic and Geometric Factors Biopolymers 1991, 31, 569-586
3. Formaggio, F.; Peggion, C.; Crisma, M.; Kaptein, B.; Broxterman, Q. B.; Mazaleyrat, J.-P.; Wakselman, M.; Toniolo, C. Recent Contributions of Electronic Circular Dichroism to the Investigation of Oligopeptide Conformations Chirality 2004, 16, 388-397
4. Oh, H. S.; Liu, S.; Jee, H.; Baev, A.; Swihart, M. T.; Prasad, P. N. Chiral Poly(Fluorene-alt-Benzothiadiazole) (PFBT) and Nanocomposites with Gold Nanoparticles: Plasmonically and Structurally Enhanced Chirality J. Am. Chem. Soc. 2010, 132, 17346-17348
5. Gansel, J. K.; Thiel, M.; Rill, M. S.; Decker, M.; Bade, K.; Saile, V.; von Freymann, G.; Linden, S.; Wegener, M. Gold Helix Photonic Metamaterial as Broadband Circular Polarizer Science 2009, 325, 1513-1515
6. Pendry, J. B. A Chiral Route to Negative Refraction Science 2004, 306, 1353-1355
7. Ben-Moshe, A.; Maoz, B. M.; Govorov, A. O.; Markovich, G. Chirality and Chiroptical Effects in Inorganic Nanocrystal Systems with Plasmon and Exciton Resonances Chem. Soc. Rev. 2013, 42, 7028-7041
8. Wang, Y.; Xu, J.; Wang, Y.; Chen, H. Emerging Chirality in Nanoscience Chem. Soc. Rev. 2013, 42, 2930-2962
9. Kuzyk, A.; Schreiber, R.; Fan, Z.; Pardatscher, G.; Roller, E.-M.; Hogele, A.; Simmel, F. C.; Govorov, A. O.; Liedl, T. DNA-Based Self-Assembly of Chiral Plasmonic Nanostructures with Tailored Optical Response Nature 2012, 483, 311-314
10. Slocik, J. M.; Govorov, A. O.; Naik, R. R. Plasmonic Circular Dichroism of Peptide-Functionalized Gold Nanoparticles Nano Lett. 2011, 11, 701-705
11. Maoz, B. M.; Chaikin, Y.; Tesler, A. B.; Bar Elli, O.; Fan, Z.; Govorov, A. O.; Markovich, G. Amplification of Chiroptical Activity of Chiral Biomolecules by Surface Plasmons Nano Lett. 2013, 13, 1203-1209
12. Govorov, A. O.; Fan, Z.; Hernandez, P.; Slocik, J. M.; Naik, R. R. Theory of Circular Dichroism of Nanomaterials Comprising Chiral Molecules and Nanocrystals: Plasmon Enhancement, Dipole Interactions, and Dielectric Effects Nano Lett. 2010, 10, 1374-1382
13. Govorov, A. O. Plasmon-Induced Circular Dichroism of a Chiral Molecule in the Vicinity of Metal Nanocrystals. Application to Various Geometries J. Phys. Chem. C 2011, 115, 7914-7923
14. Li, X.; Rinkevicius, Z.; Ågren, H. Electronic Circular Dichroism of Surface-Adsorbed Molecules by Means of Quantum Mechanics Capacitance Molecular Mechanics J. Phys. Chem. C 2014, 118, 5833-5840
15. 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
16. 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
17. 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
18. 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
19. 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
20. 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
21. Chulhai, D. V.; Jensen, L. Simulating Surface-Enhanced Raman Optical Activity Using Atomistic Electrodynamics-Quantum Mechanical Models J. Phys. Chem. A 2014, 118, 9069-9079
22. Krykunov, M.; Kundrat, M. D.; Autschbach, J. Calculation of Circular Dichroism Spectra from Optical Rotatory Dispersion, and Vice Versa, as Complementary Tools for Theoretical Studies of Optical Activity Using Time-Dependent Density Functional Theory J. Chem. Phys. 2006, 125, 194110
23. 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
24. 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
25. Baerends, E.; Ziegler, T.; Autschbach, J.; Bashford, D.; Bérces, A.; Bickelhaupt, F.; Bo, C.; Boerrigter, P.; Cavallo, L.; Chong, D. Amsterdam Density Functional; SCM: Amsterdam, 2013.
26. 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
27. 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
28. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymtotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
29. Perdew, J. P. Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 33, 8822-8824
30. Jacob, C. R.; Luber, S.; Reiher, M. Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations J. Phys. Chem. B 2009, 113, 6558-6573
31. 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
32. 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
33. 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
34. 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
35. Johnson, P. B.; Christy, R. W. Optical Constants of the Noble Metals Phys. Rev. B 1972, 6, 4370-4379
36. Holzwarth, G.; Doty, P. The Ultraviolet Circular Dichroism of Polypeptides J. Am. Chem. Soc. 1965, 87, 218-228
37. Dreuw, A.; Head-Gordon, M. Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes J. Am. Chem. Soc. 2003, 126, 4007-4016
38. Kaminský, J.; Kubelka, J.; Bouř, P. Theoretical Modeling of Peptide α-Helical Circular Dichroism in Aqueous Solution J. Phys. Chem. A 2011, 115, 1734-1742
39. Toniolo, C.; Polese, A.; Formaggio, F.; Crisma, M.; Kamphuis, J. Circular Dichroism Spectrum of a Peptide 310-Helix J. Am. Chem. Soc. 1996, 118, 2744-2745