Noncovalent complexes between dimethyl ether and formic acid--an ab initio and matrix isolation study.
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.
Sánchez-García
Elsa
E
Lehrstuhl für Organische Chemie II, Ruhr-Universität Bochum, 44780 Bochum (Germany).
Studentkowski
Marc
M
Montero
Luis A
LA
Sander
Wolfram
W
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
D005561:Formates; D008738:Methyl Ethers; C030544:formic acid; D002244:Carbon; D006859:Hydrogen; C033413:dimethyl ether; D010100:Oxygen