title: The electronic structure of the C2H4O...2HF tri-molecular heterocyclic hydrogen-bonded complex: a theoretical study.
abstract: The geometries of three isomers of the C2H4O...2HF tri-molecular heterocyclic hydrogen-bonded complex were examined through B3LYP/aug-cc-pVDZ calculations. Analysis of structural parameters, determination of CHELPG (charge electrostatic potential grid) intermolecular charge transfer, interpretation of infrared stretching modes, and Bader's atoms in molecules (AIM) theory calculations was carried out in order to characterize the hydrogen bonds in each isomer of the C2H4O...2HF complex. The most stable structure was determined through the identification of hydrogen bonds between C2H4O and HF, (O...H), as well as in the hydrofluoric acid dimer, (HF(D-R)...HF(D)). However, the existence of a tertiary interaction (F(lambda)...H(alpha)) between the fluoride of the second hydrofluoric acid and the axial hydrogen atoms of C2H4O was decisive in the identification of the preferred configuration of the C2H4O...2HF system.
authors.affiliation: Departamento de Química, Universidade Federal da Paraíba, 58036-300, João Pessoa, PB, Brazil. boazgaldino@gmail.com
authors.forename: Boaz G
authors.initials: BG
authors.lastname: de Oliveira
authors.forename: Regiane C M U
authors.initials: RC
authors.lastname: Araújo
authors.forename: Francisco F
authors.initials: FF
authors.lastname: Chagas
authors.forename: Antônio B
authors.initials: AB
authors.lastname: Carvalho
authors.forename: Mozart N
authors.initials: MN
authors.lastname: Ramos
mesh_terms: D003198:Computer Simulation; D005027:Ethylene Oxide / Q000737:chemistry*; D006858:Hydrofluoric Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008962:Models, Theoretical; D055672:Static Electricity
chemical_list: D005027:Ethylene Oxide; D006858:Hydrofluoric Acid