The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Calculation of UV/Vis Spectra in Solution
Abstract
The adequate treatment of solvation effects in the calculation of UV/vis spectra is a complicated task and a general solution of this problem is still outstanding. Continuum solvation models like COSMO at least allow one to take into account a large part of the different solvent effects on electronic excitations, if the dielectric screening is properly implemented within the CI part of the underlying MO program. A comprehensive development of the respective theory is given. This ends up in a rather simple result, and it turns out that most of the former approaches to the problem have been in severe error. Geometry changes of the solute in different solvents have been taken into account for the first time and appear to be of considerable importance. A few example applications of a COSMO-MOPAC implementation are presented.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Dewar, M. J. S., Zoebisch, E. G., Healy, E. F., & Stewart, J. J. P. (1985) · Journal of the American Chemical Society · doi:10.1021/ja00299a024 · Cited by 13,074
Klamt, A., & Schüürmann, G. (1993) · J. Chem. Soc., Perkin Trans. 2 · doi:10.1039/p29930000799 · Cited by 9,445
Self-citationTomasi, J., & Persico, M. (1994) · Chemical Reviews · doi:10.1021/cr00031a013 · Cited by 5,503
Klamt, A. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100007a062 · Cited by 4,118
Self-citationTheory of Electric Polarization
Böttcher, C. J. F., van Belle, O. C., Bordewijk, P., Rip, A., & Yue, D. D. (1974) · Journal of The Electrochemical Society · doi:10.1149/1.2402382 · Cited by 3,352
Aguilar, M. A., Olivares del Valle, F. J., & Tomasi, J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464728 · Cited by 194
Rauhut, G., Clark, T., & Steinke, T. (1993) · Journal of the American Chemical Society · doi:10.1021/ja00073a036 · Cited by 175
Equilibrium and nonequilibrium solvation and solute electronic structure. III. Quantum theory
Kim, H. J., & Hynes, J. T. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462752 · Cited by 167
Bonaccorsi, R., Cimiraglia, R., & Tomasi, J. (1983) · Journal of Computational Chemistry · doi:10.1002/jcc.540040416 · Cited by 140
Cited by
Quantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Time-dependent density functional theory for molecules in liquid solutions
Cossi, M., & Barone, V. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1394921 · Cited by 2,081
Solvent effect on vertical electronic transitions by the polarizable continuum model
Cossi, M., & Barone, V. (2000) · The Journal of Chemical Physics · doi:10.1063/1.480808 · Cited by 444
Reaction field treatment of charge penetration
Chipman, D. M. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481133 · Cited by 276
Origin of the Red-Shifted Optical Spectra Recorded for Aza-BODIPY Dyes
Karlsson, J. K. G., & Harriman, A. (2016) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.6b01278 · Cited by 68
Prosdocimi, T., De Gioia, L., Zampella, G., & Bertini, L. (2016) · JBIC Journal of Biological Inorganic Chemistry · doi:10.1007/s00775-015-1322-y · Cited by 32
Metadata
- Authors
- Klamt, A.
- Venue
- The Journal of Physical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 100
- Issue
- 9
- Pages
- 3349-3353
- ISSN
- 0022-3654 (ISSN-L)
- 1541-5740
- OpenAlex
- W2018283522
- Cited by
- 259
- References
- 9
- FWCI
- 3.36
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
