The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment
Publication type: Journal Article
Publication date: 2014-10-27
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
25310384
Physical and Theoretical Chemistry
Abstract
This work is devoted to investigation of the known problem of the discrepancy between the experimental and theoretical values for the barrier to internal rotation of the molecules comprised of a benzene ring and a π-conjugated substituent, such as benzaldehyde and benzoyl fluoride. The possible reasons of such discrepancy are considered. As a result the conclusion was drawn that the origin of the problem is incorrectness of the assignments of the torsional levels higher than first, both for benzaldehyde and benzoyl fluoride. In addition the significant kinematic interaction between torsional vibration and out-of-plane CHO deformation was found for benzaldehyde.
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Total citations:
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Godunov I. et al. The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment // Journal of Physical Chemistry A. 2014. Vol. 118. No. 44. pp. 10159-10165.
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Godunov I., Bataev V. A., Abramenkov A. V., Pupyshev V. I. The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment // Journal of Physical Chemistry A. 2014. Vol. 118. No. 44. pp. 10159-10165.
Cite this
RIS
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TY - JOUR
DO - 10.1021/jp509602s
UR - https://doi.org/10.1021/jp509602s
TI - The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment
T2 - Journal of Physical Chemistry A
AU - Godunov, I.A
AU - Bataev, Vadim A
AU - Abramenkov, Alexander V.
AU - Pupyshev, Vladimir I
PY - 2014
DA - 2014/10/27
PB - American Chemical Society (ACS)
SP - 10159-10165
IS - 44
VL - 118
PMID - 25310384
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2014_Godunov,
author = {I.A Godunov and Vadim A Bataev and Alexander V. Abramenkov and Vladimir I Pupyshev},
title = {The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment},
journal = {Journal of Physical Chemistry A},
year = {2014},
volume = {118},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/jp509602s},
number = {44},
pages = {10159--10165},
doi = {10.1021/jp509602s}
}
Cite this
MLA
Copy
Godunov, I.A, et al. “The Barriers to Internal Rotation of Benzaldehyde and Benzoyl Fluoride: “Reconciliation” Between Theory and Experiment.” Journal of Physical Chemistry A, vol. 118, no. 44, Oct. 2014, pp. 10159-10165. https://doi.org/10.1021/jp509602s.