E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study

A.P. Bento, M. Sola, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and S
Original languageEnglish
Pages (from-to)929-940
JournalJournal of Chemical Theory and Computation
Volume4
Issue number6
DOIs
Publication statusPublished - 2008

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Potential energy surfaces
Discrete Fourier transforms
potential energy

Bibliographical note

N)2 reacti

Cite this

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title = "E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study",
abstract = "We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and S",
author = "A.P. Bento and M. Sola and F.M. Bickelhaupt",
note = "N)2 reacti",
year = "2008",
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pages = "929--940",
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E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study. / Bento, A.P.; Sola, M.; Bickelhaupt, F.M.

In: Journal of Chemical Theory and Computation, Vol. 4, No. 6, 2008, p. 929-940.

Research output: Contribution to JournalArticleAcademicpeer-review

TY - JOUR

T1 - E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study

AU - Bento, A.P.

AU - Sola, M.

AU - Bickelhaupt, F.M.

N1 - N)2 reacti

PY - 2008

Y1 - 2008

N2 - We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and S

AB - We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and S

U2 - 10.1021/ct700318e

DO - 10.1021/ct700318e

M3 - Article

VL - 4

SP - 929

EP - 940

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 6

ER -