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

Risultato della ricerca: Contributo su rivista › Articolo in rivista › 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.

Lingua originale	Inglese
pagine (da-a)	1-7
Numero di pagine	7
Rivista	Chemical Physics Letters
Volume	297
Numero di pubblicazione	1-2
DOI	https://doi.org/10.1016/S0009-2614(98)01091-4
Stato di pubblicazione	Pubblicato - 20 nov 1998
Pubblicato esternamente	Sì

Accesso al documento

10.1016/S0009-2614(98)01091-4

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Cita questo

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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.",

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AU - Barone, Vincenzo

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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.

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