On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide
1
DSM Research, P.O. Box, 18, 6160 MD Geleen, Netherlands
|
Publication type: Journal Article
Publication date: 2002-02-01
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The rotational barrier in benzaldehyde was evaluated using DFT methods and CCSD. Compared to experimental values, the calculated values are typically a factor 2 too high. Evidence is provided this also applies to N -methylbenzamide. The results once more suggest that molecules comprising a benzene ring with a π-conjugated substituent form a special problem with respect to calculation of the rotational barrier around the C(sp2)–C(aryl) bond. It must be concluded that current DFT functionals cannot properly handle such barriers. Conversely, successfully describing these rotational barriers may be an appropriate and stringent test for new functionals.
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Meier R., Koglin E. On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide // Chemical Physics Letters. 2002. Vol. 353. No. 3-4. pp. 239-243.
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Meier R., Koglin E. On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide // Chemical Physics Letters. 2002. Vol. 353. No. 3-4. pp. 239-243.
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TY - JOUR
DO - 10.1016/S0009-2614(02)00032-5
UR - https://doi.org/10.1016/S0009-2614(02)00032-5
TI - On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide
T2 - Chemical Physics Letters
AU - Meier, Robert
AU - Koglin, Eckhard
PY - 2002
DA - 2002/02/01
PB - Elsevier
SP - 239-243
IS - 3-4
VL - 353
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (up to 50 authors)
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@article{2002_Meier,
author = {Robert Meier and Eckhard Koglin},
title = {On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide},
journal = {Chemical Physics Letters},
year = {2002},
volume = {353},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/S0009-2614(02)00032-5},
number = {3-4},
pages = {239--243},
doi = {10.1016/S0009-2614(02)00032-5}
}
Cite this
MLA
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Meier, Robert, and Eckhard Koglin. “On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide.” Chemical Physics Letters, vol. 353, no. 3-4, Feb. 2002, pp. 239-243. https://doi.org/10.1016/S0009-2614(02)00032-5.