Dihydrogen Binding Affinity of Polyatomic Anions: A DFT Study.

ABSTRACT: The dihydrogen-binding ability of polyatomic oxohalo anions ClO^-, ClO₂ ^-, ClO₃ ^-, ClO₄ ^-, BrO^-, BrO₂ ^-, BrO₃ ^-, and BrO₄ ^- has been studied at the M06L/6-311++G(d,p) density functional theory and the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ ab initio theory. The maximum number of dihydrogen adsorbed by the anions (n _max) varies from 17 to 24 in the first coordination shell. As the number of H₂ adsorbed varies from 1 to n _max, the oxochloro and oxobromo anions show a wide range for interaction energy (E _int), namely, 1.5-45.4 kcal/mol for the former and 1.4-46.0 kcal/mol for the

SUBMITTER: Della TD 

PROVIDER: S-EPMC6641918 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature