title: Stereoisomers of hydroxymethanes: Probing structural and spectroscopic features upon substitution.
abstract: Ab initio studies on CHx(OH)4-x(x = 0-3) polyols are carried out to derive their structural and spectroscopic features. Several stereoisomers (both equilibrium structures and transition states) are found. Some are predicted here for the first time. We determined hence their geometrical parameters, vibrational frequencies, electronic excitation energies for the singlet manifold, and IR spectra. While the IR spectra for all polyols present similar shapes, their UV spectra exhibit however distinct band origin that are specific to each polyol and more interestingly to each diasteroisomer. Stereoelectronic effects are also noticed and discussed. It is suggested that UV spectroscopy is an efficient probe to experimentally identify polyols in mixtures involving polyols.
authors.affiliation: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
authors.forename: I
authors.initials: I
authors.lastname: Toumi
authors.affiliation: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
authors.forename: O
authors.initials: O
authors.lastname: Yazidi
authors.affiliation: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis, Tunisia.
authors.forename: N-E
authors.initials: NE
authors.lastname: Jaidane
authors.affiliation: Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: M Mogren
authors.initials: MM
authors.lastname: Al Mogren
authors.affiliation: Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707, USA.
authors.forename: J S
authors.initials: JS
authors.lastname: Francisco
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 Blvd. Descartes, 77454 Marne-la-Vallée, France.
authors.forename: M
authors.initials: M
authors.lastname: Hochlaf