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Influence of substituents on kinetic isotope effects

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Influence of substituents on kinetic isotope effects. / Nielsen, Peter Aa.; Glad, Sanne S.; Jensen, F.

In: Journal of the American Chemical Society, Vol. 118, No. 43, 1996, p. 10577-10583.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Harvard

Nielsen, PA, Glad, SS & Jensen, F 1996, 'Influence of substituents on kinetic isotope effects', Journal of the American Chemical Society, vol. 118, no. 43, pp. 10577-10583. https://doi.org/10.1021/ja961501g

APA

Nielsen, P. A., Glad, S. S., & Jensen, F. (1996). Influence of substituents on kinetic isotope effects. Journal of the American Chemical Society, 118(43), 10577-10583. https://doi.org/10.1021/ja961501g

CBE

Nielsen PA, Glad SS, Jensen F. 1996. Influence of substituents on kinetic isotope effects. Journal of the American Chemical Society. 118(43):10577-10583. https://doi.org/10.1021/ja961501g

MLA

Nielsen, Peter Aa., Sanne S. Glad, and F. Jensen. "Influence of substituents on kinetic isotope effects". Journal of the American Chemical Society. 1996, 118(43). 10577-10583. https://doi.org/10.1021/ja961501g

Vancouver

Nielsen PA, Glad SS, Jensen F. Influence of substituents on kinetic isotope effects. Journal of the American Chemical Society. 1996;118(43):10577-10583. doi: 10.1021/ja961501g

Author

Nielsen, Peter Aa. ; Glad, Sanne S. ; Jensen, F. / Influence of substituents on kinetic isotope effects. In: Journal of the American Chemical Society. 1996 ; Vol. 118, No. 43. pp. 10577-10583.

Bibtex

@article{22acad26d93d479d99345fb4d8b43377,
title = "Influence of substituents on kinetic isotope effects",
abstract = "The E2 reactions of methyl- and fluoro-substituted ethyl chlorides with CH , NH , OH , F , SH , and Cl have been investigated at the MP2/6-31+G(d) level of theory for probing whether kinetic isotope effects are related to the geometry of the transition stucture. The primary kinetic isotope effects only display the expected maximum for the most symmetric transition structure when corrections for equilibrium isotope effects are taken into account. Such corrections are in general not possible from experimental data alone. Secondary kinetic isotope effects at the CH Cl end of ethyl chloride correlate qualitatively with the carbon hybridization, although a quantitative relationship is lacking, even for closely related systems. The corresponding isotope effects at the carbon where a hydrogen is abstracted show little correlation with the geometry of the transition state.",
author = "Nielsen, {Peter Aa.} and Glad, {Sanne S.} and F. Jensen",
year = "1996",
doi = "10.1021/ja961501g",
language = "English",
volume = "118",
pages = "10577--10583",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "ACS Publications",
number = "43",

}

RIS

TY - JOUR

T1 - Influence of substituents on kinetic isotope effects

AU - Nielsen, Peter Aa.

AU - Glad, Sanne S.

AU - Jensen, F.

PY - 1996

Y1 - 1996

N2 - The E2 reactions of methyl- and fluoro-substituted ethyl chlorides with CH , NH , OH , F , SH , and Cl have been investigated at the MP2/6-31+G(d) level of theory for probing whether kinetic isotope effects are related to the geometry of the transition stucture. The primary kinetic isotope effects only display the expected maximum for the most symmetric transition structure when corrections for equilibrium isotope effects are taken into account. Such corrections are in general not possible from experimental data alone. Secondary kinetic isotope effects at the CH Cl end of ethyl chloride correlate qualitatively with the carbon hybridization, although a quantitative relationship is lacking, even for closely related systems. The corresponding isotope effects at the carbon where a hydrogen is abstracted show little correlation with the geometry of the transition state.

AB - The E2 reactions of methyl- and fluoro-substituted ethyl chlorides with CH , NH , OH , F , SH , and Cl have been investigated at the MP2/6-31+G(d) level of theory for probing whether kinetic isotope effects are related to the geometry of the transition stucture. The primary kinetic isotope effects only display the expected maximum for the most symmetric transition structure when corrections for equilibrium isotope effects are taken into account. Such corrections are in general not possible from experimental data alone. Secondary kinetic isotope effects at the CH Cl end of ethyl chloride correlate qualitatively with the carbon hybridization, although a quantitative relationship is lacking, even for closely related systems. The corresponding isotope effects at the carbon where a hydrogen is abstracted show little correlation with the geometry of the transition state.

UR - http://www.scopus.com/inward/record.url?scp=0029844520&partnerID=8YFLogxK

U2 - 10.1021/ja961501g

DO - 10.1021/ja961501g

M3 - Journal article

AN - SCOPUS:0029844520

VL - 118

SP - 10577

EP - 10583

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 43

ER -