Ontology highlight
ABSTRACT:
SUBMITTER: Boughlala Z
PROVIDER: S-EPMC4984409 | biostudies-literature | 2016 Jun
REPOSITORIES: biostudies-literature
Boughlala Zakaria Z Fonseca Guerra Célia C Bickelhaupt F Matthias FM
ChemistryOpen 20160222 3
We have analyzed the structure and bonding of gas-phase Cl-X and [HCl-X](+) complexes for X(+)= H(+), CH3 (+), Li(+), and Na(+), using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl(-) and HCl for the various cations. The Cl-X bond becomes longer and weaker along X(+) = H(+), CH3 (+), Li(+), and Na(+). Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in ...[more]