Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH3−n(CN)nX∙∙∙NMe3, (n = 0–3; X = H, Cl, Br, I)

Rubén D. Parra, Sławomir J. Grabowski

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Article number11289
JournalInternational Journal of Molecular Sciences
Volume23
Issue number19
DOIs
StatePublished - Oct 2022

ASJC Scopus Subject Areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Keywords

  • ab initio calculations
  • density functional theory
  • halogen bond
  • hydrogen bond

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