Neutron spectroscopy of deuterated substitutes and DFT modeling vibrational spectra of methanol clusters

Role of Defects in Single-Walled Carbon Nanotube Chemical Sensors

“…25 According to our theoretical results, additional acetone molecules can adsorb in the vicinity of the initial acetonecarboxyl complex with energies of ∼120 meV/molecule, without further charge transfer to the nanotube. This value is similar to intermolecular bonding for acetone and methanol in a vacuum, 26,27 which suggests that analyte clusters may form around a defect site on the nanotube sidewall. We note that the adsorption energies and charge transfers for both acetone and methanol adsorption on oxidized defects on nanotubes are typical of H bonding in organic systems.…”

Dynamics of Solvated Electrons in Clusters

“…Clusters of neutral methanol have been studied using infrared predissociation spectroscopy, , neutron spectroscopy and DFT calculations, but the negative ions, (CH 3 OH) n ¯ have received little attention until quite recently . Neutral methanol clusters exist in structures where the number of hydrogen bonds is maximized, typically with the hydroxyl groups directed inward toward the cluster center and methyl groups at the cluster surface; this holds at the liquid–air interface for bulk methanol, as well . The dominance of hydrophobic CH 3 groups at the neutral cluster surface is very different from water clusters and might be expected to favor internal vs surface solvation of an excess electron.…”

Phases of Solid Methanol

“…Attempts to model the crystal structures of methanol were previously made by other authors, using the VASP program, but the crystal could not be optimized. A semiempirical calculation using CNDO and treating the methanol molecules as members of polymer chains reproduced the crystal structure of the α phase and allowed for very good predictions of the spectra, as discussed below.…”