Toward Ab initio anharmonic vibrational circular dichroism spectra in the condensed phase

Journal of Physical Chemistry Letters

Volumn 3, Issue 13, 2012, Pages 1766-1773

  Cappelli, Chiara ^a,b   Bloino, Julien ^a,c   Lipparini, Filippo ^a   Barone, Vincenzo ^a  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF PISA   (Italy)

^c CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS;

AB INITIO; ANHARMONIC; ANHARMONIC EFFECT; ANHARMONICITIES; COMBINATION BANDS; CONDENSED PHASE; DEVELOPED MODEL; EXPERIMENTAL DATA; POLARIZABLE CONTINUUM MODEL; ROTATIONAL STRENGTH; SECOND ORDERS; SOLVATED SYSTEMS; SPECTRAL REGION; TEST CASE; VIBRATIONAL CIRCULAR DICHROISM SPECTRUM; VIBRATIONAL PERTURBATION THEORY;

CALCULATIONS;

EID: 84962440564     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3006139     Document Type: Article

References (37)

1. Berova, N., Polavarapu, P. L., Nakanishi, K., and Woody, R. W., Eds. Comprehensive Chiroptical Spectroscopy; Wiley: Chichester, U.K., 2011.
2. Tang, H.-Z.; Garland, E. R.; Novak, B. M.; He, J.; Polavarapu, P. L.; Sun, F. C.; Sheiko, S. S. Helical Polyguanidines Prepared by Helix-Sense-Selective Polymerizations of Achiral Carbodiimides Using Enantiopure Binaphthol-Based Titanium Catalysts Macromolecules 2007, 40, 3575-3580
3. Hase, Y.; Nagai, K.; Iida, H.; Maeda, K.; Ochi, N.; Sawabe, K.; Sakajiri, K.; Okoshi, K.; Yashima, E. Mechanism of Helix Induction in Poly(4-carboxyphenyl Isocyanide) with Chiral Amines and Memory of the Macromolecular Helicity and Its Helical Structures J. Am. Chem. Soc. 2009, 131, 10719-10732
4. Polavarapu, P. L. Renaissance in Chiroptical Spectroscopic Methods for Molecular Structure Determination Chem. Rec. 2007, 7, 125-136
5. Sebestk, J.; Bour, P. Raman Optical Activity of Methyloxirane Gas and Liquid J. Phys. Chem. Lett. 2011, 2, 498-502
6. Mennucci, B.; Cappelli, C.; Cammi, R.; Tomasi, J. Modeling Solvent Effects on Chiroptical Properties Chirality 2011, 23, 717-729
7. 2 Anhydride J. Phys. Chem. 1996, 100, 15041-15048
8. Bloino, J.; Barone, V. A VPT2 Route to Vibrational Averages and Transition Properties of Molecules: General Formulation and Application to IR and VCD Spectroscopies J. Chem. Phys. 2012, 136, 124108
9. Bak, K. L.; Bludský, O.; Jørgensen, P. Ab Initio Calculations of Anharmonic Vibrational Circular Dichroism Intensities of trans -2,3-Dideuteriooxirane J. Chem. Phys. 1995, 103, 10548-10555
10. Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Ab Initio Calculation of Anharmonic Constants for a Transition State, with Application to Semiclassical Transition State Tunneling Probabilities Chem. Phys. Lett. 1990, 172, 62-68
11. Vleck, J. H. V. The Theory of Electric and Magnetic Susceptibilities; Oxford University Press: Oxford, U.K., 1932.
12. Faulkner, T. R.; Marcott, C.; Moscowitz, A.; Overend, J. Anharmonic Effects in Vibrational Circular Dichroism J. Am. Chem. Soc. 1977, 99, 8160-8168
13. Bour, P. Anharmonic Corrections to Vibrational Energies of Molecules: Water and Dideuteriooxirane J. Phys. Chem. 1994, 98, 8862-8865
14. Miertus, S.; Scrocco, E.; Tomasi, J. Electrostatic Interaction of a Solute With a Continuum - A Direct Utilization of Ab-Initio Molecular Potentials for the Prevision of Solvent Effecs Chem. Phys. 1981, 55, 117-129
15. Tomasi, J.; Mennucci, B.; Cammi, R. Quantum Mechanical Continuum Solvation Models Chem. Rev. 2005, 105, 2999-3093
16. Cappelli, C.; Corni, S.; Cammi, R.; Mennucci, B.; Tomasi, J. Nonequilibrium Formulation of Infrared Frequencies and Intensities in Solution J. Chem. Phys. 2000, 113, 11270-11279
17. Cappelli, C.; Lipparini, F.; Bloino, J.; Barone, V. Towards an Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects J. Chem. Phys. 2011, 135, 104505-104514
18. Cammi, R.; Cappelli, C.; Corni, S.; Tomasi, J. On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model J. Phys. Chem. A 2000, 104, 9874-9879
19. 4 Solution J. Phys. Chem. A 2002, 106, 12331-12339
20. Egidi, F.; Barone, V.; Bloino, J.; Cappelli, C. Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model J. Chem. Theory Comput. 2012, 8, 585-597
21. Pipolo, S.; Cammi, R.; Rizzo, A.; Cappelli, C.; Mennucci, B.; Tomasi, J. Cavity Field Effects within a Polarizable Continuum Model of Solvation: Application to the Calculation of Electronic Circular Dichroism Spectra of R -(+)-3-Methyl-Cyclopentanone Int. J. Quantum Chem. 2011, 111, 826-838
22. Pecul, M.; Lamparska, E.; Frediani, L.; Cappelli, C.; Ruud, K. Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model J. Phys. Chem. A 2006, 110, 2807-2815
23. Cappelli, C.; Monti, S.; Rizzo, A. Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline Int. J. Quantum Chem. 2005, 104, 744-757
24. Cappelli, C. In Continuum Solvation Models in Chemical Physics: Theory and Applications; Mennucci, B.; Cammi, R., Eds.; Wiley: Chichester, U.K., 2007.
25. Cappelli, C.; Biczysko, M. In Computational Strategies for Spectroscopy, from Small Molecules to Nano Systems; Barone, V., Ed.; John Wiley & Sons, Inc.: New York, 2011; Chapter Time-Independent Approach to Vibrational Spectroscopies, pp 309-360.
26. Cappelli, C.; Monti, S.; Scalmani, G.; Barone, V. On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation J. Chem. Theory Comput. 2010, 6, 1660-1669
27. Boättcher, C. J. F.; Bordewijk, P. Theory of Electric Polarization. Dielectric in Time-Dependent Fields; Elsevier: Amsterdam, The Netherlands, 1978; Vol. II.
28. Cappelli, C.; Mennucci, B.; Monti, S. Environmental Effects on the Spectroscopic Properties of Gallic Acid: A Combined Classical and Quantum Mechanical Study J. Phys. Chem. A 2005, 109, 1933-1943
29. -1: Near-IR-VCD Spectral Standards for Terpenes and Related Molecules Vibr. Spectrosc. 2006, 42, 254-272
30. Barone, V.; Cimino, P. Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors J. Chem. Theory Comput. 2009, 5, 192-199
31. Biczysko, M.; Panek, P.; Scalmani, G.; Bloino, J.; Barone, V. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies J. Chem. Theory Comput. 2010, 6, 2115-2125
32. Puzzarini, C.; Biczysko, M.; Barone, V. Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations J. Chem. Theory Comput. 2010, 6, 828-838
33. Barone, V.; Bloino, J.; Biczysko, M. Validation of the DFT/N07D Computational Model on the Magnetic, Vibrational and Electronic Properties of Vinyl Radical Phys. Chem. Chem. Phys. 2010, 12, 1092-1101
34. Barone, V. Anharmonic Vibrational Properties by a Fully Automated Second-Order Perturbative Approach J. Chem. Phys. 2005, 122, 014108
35. Bloino, J.; Biczysko, M.; Barone, V. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies J. Chem. Theory Comput. 2012, 8, 1015-1036
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian; Development Version, revision H.13; Gaussian, Inc.: Wallingford, CT, 2010.
37. Double and triple- basis sets of the N07 family are available for download; see: IDEA Network. http://idea.sns.it (accessed June 5, 2012).