Microsolvation effect on chemical reactivity

The case of the Cl-+CH3Br SN2 reaction

Simone Raugei, Gianni Cardini, Vincenzo Schettino

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The theory of molecular dynamics was used for the investigation of microsolvation of the SN2 reaction Cl-+CH3Br of water. The energy profile and thermal effects of water molecule are discussed. The analysis showed the importance of hydrogen bonds in terms of localized electron density between chloride ion and the water molecule.

Original languageEnglish
Pages (from-to)4089-4098
Number of pages10
JournalJournal of Chemical Physics
Volume114
Issue number9
DOIs
Publication statusPublished - Mar 1 2001

Fingerprint

Chemical reactivity
reactivity
Water
water
Molecules
Thermal effects
Carrier concentration
temperature effects
Molecular dynamics
Chlorides
molecules
Hydrogen bonds
chlorides
Ions
hydrogen bonds
molecular dynamics
profiles
ions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Microsolvation effect on chemical reactivity : The case of the Cl-+CH3Br SN2 reaction. / Raugei, Simone; Cardini, Gianni; Schettino, Vincenzo.

In: Journal of Chemical Physics, Vol. 114, No. 9, 01.03.2001, p. 4089-4098.

Research output: Contribution to journalArticle

Raugei, Simone ; Cardini, Gianni ; Schettino, Vincenzo. / Microsolvation effect on chemical reactivity : The case of the Cl-+CH3Br SN2 reaction. In: Journal of Chemical Physics. 2001 ; Vol. 114, No. 9. pp. 4089-4098.
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