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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry