The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Theoretical calculation of vibrational circular dichroism spectra
Abstract
We report calculations of the mid-IR unpolarized absorption and circular dichroism spectra of 4-methyl-2-oxetanone, 6,8-dioxabicyclo[3.2.1]octane and 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (camphor) based on harmonic force fields calculated using density functional theory (DFT). A hybrid density functional, Becke3LYP, is used. The basis set is 6-31G*. The results are in impressive agreement with experimental spectra. Calculations using the LSDA and BLYP functionals are much less successful. Our results using Becke3LYP/DFT are compared with the predictions of SCF and MP2 calculations. At the present time, the Becke3LYP/DFT methodology is clearly to be preferred in predicting mid-IR vibrational spectra.
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
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Cheeseman, J. R., Frisch, M. J., Devlin, F. J., & Stephens, P. J. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00154-6 · Cited by 454
Self-citationAb initio calculation of molecular chiroptical properties
Crawford, T. D. (2006) · Theoretical Chemistry Accounts · doi:10.1007/s00214-005-0001-4 · Cited by 397
Stephens, P. J., Devlin, F. J., & Pan, J. (2008) · Chirality · doi:10.1002/chir.20477 · Cited by 366
Self-citationINFRARED AND RAMAN VIBRATIONAL OPTICAL ACTIVITY: Theoretical and Experimental Aspects
Nafie, L. A. (1997) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.48.1.357 · Cited by 323
Metadata
- Authors
- Stephens, P. J., Devlin, F. J., Ashvar, C. S., Chabalowski, C. F., & Frisch, M. J.
- Venue
- Faraday Discussions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1994
- Volume
- 99
- Pages
- 103
- ISSN
- 1359-6640 (ISSN-L)
- 1364-5498
- OpenAlex
- W2063549786
- Cited by
- 187
- References
- 1
- FWCI
- 3.96
- 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
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Theoretical calculation of vibrational circular dichroism spectra. https://app.cochat.ai/papers/10.1039/fd9949900103
- The paper
- Stephens, P. J., Devlin, F. J., Ashvar, C. S., Chabalowski, C. F., & Frisch, M. J. (1994). Theoretical calculation of vibrational circular dichroism spectra. Faraday Discussions. https://doi.org/10.1039/fd9949900103
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.
