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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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