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A theoretical study of steric effects in S2 reactions

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A theoretical study of steric effects in S2 reactions. / Jensen, F.

In: Chemical Physics Letters, Vol. 196, No. 3-4, 1992, p. 368-376.

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

Harvard

Jensen, F 1992, 'A theoretical study of steric effects in S2 reactions', Chemical Physics Letters, vol. 196, no. 3-4, pp. 368-376. https://doi.org/10.1016/0009-2614(92)85984-I

APA

Jensen, F. (1992). A theoretical study of steric effects in S2 reactions. Chemical Physics Letters, 196(3-4), 368-376. https://doi.org/10.1016/0009-2614(92)85984-I

CBE

Jensen F. 1992. A theoretical study of steric effects in S2 reactions. Chemical Physics Letters. 196(3-4):368-376. https://doi.org/10.1016/0009-2614(92)85984-I

MLA

Jensen, F. "A theoretical study of steric effects in S2 reactions". Chemical Physics Letters. 1992, 196(3-4). 368-376. https://doi.org/10.1016/0009-2614(92)85984-I

Vancouver

Jensen F. A theoretical study of steric effects in S2 reactions. Chemical Physics Letters. 1992;196(3-4):368-376. doi: 10.1016/0009-2614(92)85984-I

Author

Jensen, F. / A theoretical study of steric effects in S2 reactions. In: Chemical Physics Letters. 1992 ; Vol. 196, No. 3-4. pp. 368-376.

Bibtex

@article{125d8203ee3e48eba9831eb2a1def2e7,
title = "A theoretical study of steric effects in S2 reactions",
abstract = "The gas phase reaction of chloride ion with alkyl chlorides (methyl, ethyl, propyl, i-propyl, i-butyl, t-butyl and neo-pentyl) has been studied by ab initio methods. Geometries of stationary points along the reaction coordinate have been optimized at the MP2/6-31G* level of theory and improved energies have been calculated with the 6-311 + G(2d) basis. Although all reactions are {"}narcissistic{"}, i.e. reactant and product are identical, it is found that some of the transition structures have unequal CCl bond lengths. The breaking/forming CCl bond for the t-butyl system is significantly longer than for the other alkyl groups, for which the change with increasing steric bulk is as expected. The calculated relative activation energies are compared with available gas-phase data and relevant solution values.",
author = "F. Jensen",
year = "1992",
doi = "10.1016/0009-2614(92)85984-I",
language = "English",
volume = "196",
pages = "368--376",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier BV",
number = "3-4",

}

RIS

TY - JOUR

T1 - A theoretical study of steric effects in S2 reactions

AU - Jensen, F.

PY - 1992

Y1 - 1992

N2 - The gas phase reaction of chloride ion with alkyl chlorides (methyl, ethyl, propyl, i-propyl, i-butyl, t-butyl and neo-pentyl) has been studied by ab initio methods. Geometries of stationary points along the reaction coordinate have been optimized at the MP2/6-31G* level of theory and improved energies have been calculated with the 6-311 + G(2d) basis. Although all reactions are "narcissistic", i.e. reactant and product are identical, it is found that some of the transition structures have unequal CCl bond lengths. The breaking/forming CCl bond for the t-butyl system is significantly longer than for the other alkyl groups, for which the change with increasing steric bulk is as expected. The calculated relative activation energies are compared with available gas-phase data and relevant solution values.

AB - The gas phase reaction of chloride ion with alkyl chlorides (methyl, ethyl, propyl, i-propyl, i-butyl, t-butyl and neo-pentyl) has been studied by ab initio methods. Geometries of stationary points along the reaction coordinate have been optimized at the MP2/6-31G* level of theory and improved energies have been calculated with the 6-311 + G(2d) basis. Although all reactions are "narcissistic", i.e. reactant and product are identical, it is found that some of the transition structures have unequal CCl bond lengths. The breaking/forming CCl bond for the t-butyl system is significantly longer than for the other alkyl groups, for which the change with increasing steric bulk is as expected. The calculated relative activation energies are compared with available gas-phase data and relevant solution values.

UR - http://www.scopus.com/inward/record.url?scp=0000646874&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(92)85984-I

DO - 10.1016/0009-2614(92)85984-I

M3 - Journal article

AN - SCOPUS:0000646874

VL - 196

SP - 368

EP - 376

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3-4

ER -