The DOI matches its Crossref record; 55 of the 55 references it cites were found in a registry or an index.
The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra
Abstract
The current ability of ab initio models to compute chiroptical properties such as optical rotatory dispersion and electronic circular dichroism spectra is reviewed. Comparison between coupled cluster linear response theory and experimental data (both gas and liquid phase) yields encouraging results for small to medium-sized chiral molecules including rigid species such as (S)-2-chloropropionitrile and (P)-[4]triangulane, as well as conformationally flexible molecules such as (R)-epichlorohydrin. More problematic comparisons are offered by (S)-methyloxirane, (S)-methylthiirane, and (1S,4S)-norbornenone, for which the comparison between theory and experiment is much poorer. The impact of basis-set incompleteness, electron correlation, zero-point vibration, and temperature are discussed. In addition, future prospects and obstacles for the development of efficient and reliable quantum chemical models of optical activity are discussed, including the problem of gauge invariance, scaling of the coupled cluster approach with system size, and solvation.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
A fifth-order perturbation comparison of electron correlation theories
Raghavachari, K., Trucks, G. W., Pople, J. A., & Head-Gordon, M. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87395-6 · Cited by 8,504
Wolinski, K., Hinton, J. F., & Pulay, P. (1990) · Journal of the American Chemical Society · doi:10.1021/ja00179a005 · Cited by 6,844
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
Purvis, G. D., & Bartlett, R. J. (1982) · The Journal of Chemical Physics · doi:10.1063/1.443164 · Cited by 6,466
Ditchfield, R. (1974) · Molecular Physics · doi:10.1080/00268977400100711 · Cited by 4,400
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477422 · Cited by 2,865
Stanton, J. F., & Bartlett, R. J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464746 · Cited by 2,599
Molecular Electronic‐Structure Theory
Helgaker, T., Jørgensen, P., & Olsen, J. (2000) · doi:10.1002/9781119019572 · Cited by 2,594
Encyclopedia of Computational Chemistry
Horn, A., & Lanig, H. (1999) · Journal of Molecular Modeling · doi:10.1007/s0089490050141 · Cited by 2,511
Cited by
Psi4: an open‐source ab initio electronic structure program
Turney, J. M., Simmonett, A. C., Parrish, R. M., Hohenstein, E. G., Evangelista, F. A., Fermann, J. T., Mintz, B. J., Burns, L. A., Wilke, J. J., Abrams, M. L., et al. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.93 · Cited by 1,083
Self-citationPescitelli, G., & Bruhn, T. (2016) · Chirality · doi:10.1002/chir.22600 · Cited by 600
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
Bloino, J., Biczysko, M., Santoro, F., & Barone, V. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct9006772 · Cited by 279
Metadata
- Authors
- Crawford, T. D., Tam, M. C., & Abrams, M. L.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-11-07
- Volume
- 111
- Issue
- 48
- Pages
- 12057-12068
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2043289059
- Cited by
- 280
- References
- 55
- FWCI
- 9.30
- Type
- journal article
- Language
- en
- Open access
- closed
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