Vibrational spectroscopy of the mass-selected tetrahydrofurfuryl alcohol monomers and its dimers in gas phase using IR depletion and VUV single photon ionization

Tetrahydrofurfuryl alcohol (THFA, C 5 H 10 O 2 ) is a close chemical analog of the sugar rings present in the phosphate-deoxyribose backbone structure of the nucleic acids . In present report, the infrared (IR) spectra of the size-selected THFA monomer and its dimer have been investigated in a pulsed supersonic jet using infrared-vacuum ultraviolet (VUV) ionization. Herein, the laser light at 118   nm wavelength served as the source of “soft” ionization in a time-of-flight mass spectrometer. The IR features for the monomers located at 3622   cm −   1 can be assigned to the intramolecular hydrogen bonding stretch vibrations mainly referring to A and C conformers . Compared with the monomer, however, characteristic peaks for the dimer centered at 3415 and 3453   cm −   1 , red shifted 207 and 169   cm −   1 , respectively, were associated with the intermolecular hydrogen bonding stretch vibrations. Combined with the quantum-chemical calculations, the dimer in the gas phase preferred cyclic AC conformer stabled by forming two strong intermolecular hydrogen bonds, which shown the high hydrogen bond selectivity in the cluster. The conclusions drawn from the role played in the conformational flexibility by the hydroxyl and ether groups may be extended to other biomolecules.