The DOI matches its Crossref record; 18 of the 18 references it cites were found in a registry or an index.
Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations
Abstract
Classical OPLS-AA force-field parameters are developed for perfluoroalkanes primarily by fitting to conformational profiles from gas-phase ab initio calculations (LMP2/cc-pVTZ(-f)//HF/6-31G*) and to experimental data for pure liquids. The ab initio C−C−C−C profile of n -C 4 F 10 (perfluorobutane) is similar to those from prior high-level calculations and indicates the presence of gauche ( g ) and ortho ( o ) minima and of anti ( a ) minima slightly offset from 180°. Ab initio torsional profiles for n -C 5 F 12 (perfluoropentane) and (CF 3 ) 2 CFCF 2 CF 3 (perfluoro-2-methylbutane) also show three sets of energy minima. Special OPLS-AA torsional parameters for these three molecules closely match ab initio and experimental geometries, conformational energies (Δ E min ), and conformational energy barriers. These specialized force fields were merged to provide a generalized force field for linear, branched, and cyclic perfluoroalkanes. The resultant parameters yield key Δ E min values within 0.6 kcal/mol of the ab initio results for the three test compounds but more poorly represent the energy barriers. The parametrization also included reproduction of experimental liquid properties of these compounds, CF 4 (perfluoromethane) and c -C 5 F 10 (perfluorocyclopentane) via Monte Carlo (MC) simulations. MC simulations of six additional molecules were also performed in order to test the transferability of the force field.
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
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Jorgensen, W. L., Maxwell, D. S., & Tirado-Rives, J. (1996) · Journal of the American Chemical Society · doi:10.1021/ja9621760 · Cited by 15,409
Self-citationA Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., & Kollman, P. A. (1995) · Journal of the American Chemical Society · doi:10.1021/ja00124a002 · Cited by 13,103
Encyclopedia of Computational Chemistry
Horn, A., & Lanig, H. (1999) · Journal of Molecular Modeling · doi:10.1007/s0089490050141 · Cited by 2,511
Organofluorine Chemistry: Principles and Commercial Applications
(1994) · doi:10.1007/978-1-4899-1202-2 · Cited by 1,691
Organofluorine chemistry : principles and commercial applications
Banks, R. E., SMART, B. E., & Tatlow, J. C. (1994) · Springer eBooks · Cited by 1,105
OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem
Rizzo, R. C., & Jorgensen, W. L. (1999) · Journal of the American Chemical Society · doi:10.1021/ja984106u · Cited by 653
Self-citationDispersion Polymerizations in Supercritical Carbon Dioxide
DeSimone, J. M., Maury, E. E., Menceloglu, Y. Z., McClain, J. B., Romack, T. J., & Combes, J. R. (1994) · Science · doi:10.1126/science.265.5170.356 · Cited by 647
(1915) · Journal of Education · doi:10.1177/002205741508200834 · Cited by 616
Catalytic Activation of Carbon-Fluorine Bonds by a Soluble Transition Metal Complex
Aizenberg, M., & Milstein, D. (1994) · Science · doi:10.1126/science.265.5170.359 · Cited by 391
Cited by
Modeling Ionic Liquids Using a Systematic All-Atom Force Field
Canongia Lopes, J. N., Deschamps, J., & Pádua, A. A. H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp0362133 · Cited by 1,429
Bandyopadhyay, A., Valavala, P. K., Clancy, T. C., Wise, K. E., & Odegard, G. M. (2011) · Polymer · doi:10.1016/j.polymer.2011.03.052 · Cited by 381
Zheng, J., Tan, G., Shan, P., Liu, T., Hu, J., Feng, Y., Yang, L., Zhang, M., Chen, Z., Lin, Y., et al. (2018) · Chem · doi:10.1016/j.chempr.2018.09.004 · Cited by 308
Thermodynamic consistency in variable-level coarse graining of polymeric liquids
Clark, A. J., McCarty, J., Lyubimov, I. Y., & Guenza, M. G. (2012) · Physical Review Letters · doi:10.1103/physrevlett.109.168301 · Cited by 60
Metadata
- Authors
- Watkins, E. K., & Jorgensen, W. L.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-03-28
- Volume
- 105
- Issue
- 16
- Pages
- 4118-4125
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1974128000
- Cited by
- 469
- References
- 18
- FWCI
- 6.84
- 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: Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations. https://app.cochat.ai/papers/10.1021/jp004071w
- The paper
- Watkins, E. K., & Jorgensen, W. L. (2001). Perfluoroalkanes: Conformational Analysis and Liquid-State Properties from ab Initio and Monte Carlo Calculations. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp004071w
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.
