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

Marco Pagliai; Simone Raugei; Gianni Cardini; Vincenzo Schettino

doi:10.1063/1.1613940

Intramolecular solvation effects in the S_n2 reaction Cl ^-+Cl(CH₂)_nCN

Marco Pagliai, Simone Raugei, Gianni Cardini, Vincenzo Schettino

Pacific Northwest National Laboratory

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

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 language	English
Pages (from-to)	9063-9072
Number of pages	10
Journal	Journal of Chemical Physics
Volume	119
Issue number	17
DOIs	https://doi.org/10.1063/1.1613940
Publication status	Published - Nov 1 2003

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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