Solvent effects on an SN2 reaction profile

Maurizio Cossi; Carlo Adamo; Vincenzo Barone

doi:10.1016/S0009-2614(98)01091-4

Solvent effects on an S_N2 reaction profile

Maurizio Cossi
, Carlo Adamo
, Vincenzo Barone

Research output: Contribution to journal › Article › peer-review

Abstract

The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl^-+CH₃Cl → ClCH₃+Cl^- S_N2 reaction. Both geometry relaxation and harmonic vibrational energies have been considered, applying a recent algorithm for the analytical evaluation of second energy derivatives in solution. The results at the density functional level, using a recently proposed hybrid density functional, agree well with high-level post-Hartree-Fock calculations and with experimental data.

Original language	English
Pages (from-to)	1-7
Number of pages	7
Journal	Chemical Physics Letters
Volume	297
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)01091-4
Publication status	Published - 20 Nov 1998
Externally published	Yes

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title = "Solvent effects on an SN2 reaction profile",

abstract = "The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl-+CH3Cl → ClCH3+Cl- SN2 reaction. Both geometry relaxation and harmonic vibrational energies have been considered, applying a recent algorithm for the analytical evaluation of second energy derivatives in solution. The results at the density functional level, using a recently proposed hybrid density functional, agree well with high-level post-Hartree-Fock calculations and with experimental data.",

author = "Maurizio Cossi and Carlo Adamo and Vincenzo Barone",

year = "1998",

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T1 - Solvent effects on an SN2 reaction profile

AU - Cossi, Maurizio

AU - Adamo, Carlo

AU - Barone, Vincenzo

PY - 1998/11/20

Y1 - 1998/11/20

N2 - The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl-+CH3Cl → ClCH3+Cl- SN2 reaction. Both geometry relaxation and harmonic vibrational energies have been considered, applying a recent algorithm for the analytical evaluation of second energy derivatives in solution. The results at the density functional level, using a recently proposed hybrid density functional, agree well with high-level post-Hartree-Fock calculations and with experimental data.

AB - The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl-+CH3Cl → ClCH3+Cl- SN2 reaction. Both geometry relaxation and harmonic vibrational energies have been considered, applying a recent algorithm for the analytical evaluation of second energy derivatives in solution. The results at the density functional level, using a recently proposed hybrid density functional, agree well with high-level post-Hartree-Fock calculations and with experimental data.

UR - https://www.scopus.com/pages/publications/0011577019

U2 - 10.1016/S0009-2614(98)01091-4

DO - 10.1016/S0009-2614(98)01091-4

M3 - Article

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VL - 297

SP - 1

EP - 7

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Solvent effects on an S_N2 reaction profile

Abstract

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