Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes
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Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng 224003, China
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Publication type: Journal Article
Publication date: 2004-08-27
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
The bond dissociation enthalpies (BDEs) of polyhalogenated benzenes were calculated by using the G2M(CC), B3LYP/6-311G(2df,p), and B3LYP/6-311G(d,p) methods. The BDEs of C–H and C–X (X=F, Cl, and Br) calculated by these three methods well reproduced the experimental BDEs, within 1.2, 2.3, and 4.5 kcal/mol, respectively. The analysis of the basis set dependence of the BDEs showed that the BDEs calculated by the B3LYP/6-311G(d,p) method are sufficient for the quantitative discussion. An accurate and systematic set of the BDEs of polyhalogenated benzenes was thus obtained by B3LYP/6-311G(d,p) calculations. The substitution effects on the BDEs of polyhalogenated benzenes were analyzed by using a linear scheme with and without the correction terms for steric effect. The resulting regression equation for the C–F BDEs well reproduced the calculated C–F BDEs even without the correction term for steric effect, but the regression equations for the C–Cl and C–Br BDEs needs the correction term for steric effect.
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GOST
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Watanabe T. et al. Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes // Journal of Molecular Structure THEOCHEM. 2004. Vol. 682. No. 1-3. pp. 63-72.
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Watanabe T., Wang Z., Takahashi O., Morihashi K., Kikuchi O. Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes // Journal of Molecular Structure THEOCHEM. 2004. Vol. 682. No. 1-3. pp. 63-72.
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RIS
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TY - JOUR
DO - 10.1016/j.theochem.2004.05.024
UR - https://doi.org/10.1016/j.theochem.2004.05.024
TI - Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes
T2 - Journal of Molecular Structure THEOCHEM
AU - Watanabe, Toshio
AU - Wang, Zun-Yao
AU - Takahashi, Ohgi
AU - Morihashi, Kenji
AU - Kikuchi, Osamu
PY - 2004
DA - 2004/08/27
PB - Elsevier
SP - 63-72
IS - 1-3
VL - 682
SN - 0166-1280
ER -
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BibTex (up to 50 authors)
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@article{2004_Watanabe,
author = {Toshio Watanabe and Zun-Yao Wang and Ohgi Takahashi and Kenji Morihashi and Osamu Kikuchi},
title = {Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes},
journal = {Journal of Molecular Structure THEOCHEM},
year = {2004},
volume = {682},
publisher = {Elsevier},
month = {aug},
url = {https://doi.org/10.1016/j.theochem.2004.05.024},
number = {1-3},
pages = {63--72},
doi = {10.1016/j.theochem.2004.05.024}
}
Cite this
MLA
Copy
Watanabe, Toshio, et al. “Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes.” Journal of Molecular Structure THEOCHEM, vol. 682, no. 1-3, Aug. 2004, pp. 63-72. https://doi.org/10.1016/j.theochem.2004.05.024.