Intramolecular solvation effects in the Sn2 reaction Cl -+Cl(CH2)nCN

Marco Pagliai, Simone Raugei, Gianni Cardini, Vincenzo Schettino

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Ab initio molecular dynamics simulations were used to study the solvation effects in the Cl-+Cl(CH2)nCN. The presence of a strong hydrogen bond in the pre-reactive complex between the nucleophile and the substrate was demonstrated. The thermal effects calculated in the Blue Moon ensemble were discussed and the structural changes were analyzed with conformational methods.

Original languageEnglish
Pages (from-to)9063-9072
Number of pages10
JournalJournal of Chemical Physics
Volume119
Issue number17
DOIs
Publication statusPublished - Nov 1 2003

Fingerprint

Nucleophiles
nucleophiles
Solvation
Moon
moon
Thermal effects
solvation
temperature effects
Molecular dynamics
Hydrogen bonds
hydrogen bonds
molecular dynamics
Computer simulation
Substrates
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Intramolecular solvation effects in the Sn2 reaction Cl -+Cl(CH2)nCN. / Pagliai, Marco; Raugei, Simone; Cardini, Gianni; Schettino, Vincenzo.

In: Journal of Chemical Physics, Vol. 119, No. 17, 01.11.2003, p. 9063-9072.

Research output: Contribution to journalArticle

Pagliai, Marco ; Raugei, Simone ; Cardini, Gianni ; Schettino, Vincenzo. / Intramolecular solvation effects in the Sn2 reaction Cl -+Cl(CH2)nCN. In: Journal of Chemical Physics. 2003 ; Vol. 119, No. 17. pp. 9063-9072.
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