title: Noncovalent complexes between dimethyl ether and formic acid--an ab initio and matrix isolation study.
abstract: The complexes formed by noncovalent interactions between formic acid and dimethyl ether are investigated by ab initio methods and characterized by matrix isolation spectroscopy. Six complexes with binding energies between -2.26 and -7.97 kcal mol(-1) (MP2/cc-pVTZ+zero point vibrational energy+basis set superposition erros) are identified. The two strongest bound complexes are, within a range of 0.3 kcal mol(-1), isoenergetic. The binding in these six dimers can be described in terms of OH...O, C=O...H, C-O...H and CH...O interactions. Matrix isolation spectroscopy allowed to characterize the two strongest bound complexes by their infrared spectra.
authors.affiliation: Lehrstuhl für Organische Chemie II, Ruhr-Universität Bochum, 44780 Bochum (Germany).
authors.forename: Elsa
authors.initials: E
authors.lastname: Sánchez-García
authors.forename: Marc
authors.initials: M
authors.lastname: Studentkowski
authors.forename: Luis A
authors.initials: LA
authors.lastname: Montero
authors.forename: Wolfram
authors.initials: W
authors.lastname: Sander
mesh_terms: D002244:Carbon / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D019281:Dimerization; D005561:Formates / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D008738:Methyl Ethers / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D016011:Normal Distribution; D010100:Oxygen / Q000737:chemistry; D011485:Protein Binding; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: D005561:Formates; D008738:Methyl Ethers; C030544:formic acid; D002244:Carbon; D006859:Hydrogen; C033413:dimethyl ether; D010100:Oxygen