Temperature drift of conformational equilibria of butyl alcohols studied by near-infrared spectroscopy and fully anharmonic DFT

J Grabska, KB Beć, Y Ozaki… - The Journal of Physical …, 2017 - ACS Publications
Conformational isomerism of aliphatic alcohols with respect to the internal rotation of C–O
(H) group and its impact on near-infrared (NIR) spectra has been known in the literature …

On the titanium oxide neutral cluster distribution in the gas phase: detection through 118 nm single-photon and 193 nm multiphoton ionization

Y Matsuda, ER Bernstein - The Journal of Physical Chemistry A, 2005 - ACS Publications
Titanium oxide clusters are generated in a supersonic expansion by laser ablation of the
metal and reaction with oxygen (0.1− 6%) in He expansion gas. Mass spectra of the titanium …

Hydrogen bond dynamics in alcohol clusters

MA Suhm - Advances in chemical physics, 2009 - Wiley Online Library
C. Cooperativity D. Hydrogen Bond Isomerism and Conformational Isomerism E. OÀÀH
Stretching Dynamics F. Isotope and Overtone Effects G. CÀÀO and CÀÀH Stretching …

An overview of organic molecule soft ionization using vacuum ultraviolet laser radiation

YJ Shi, RH Lipson - Canadian journal of chemistry, 2005 - cdnsciencepub.com
Dans cette courte revue, on examine l'utilité d'une ionisation par un photon unique dans
l'ultraviolet lointain cohérent combinée avec un spectromètre de masse à temps d'envol (SM …

Hydrogen bonding in supercritical tert-butanol assessed by vibrational spectroscopies and molecular-dynamics simulations

JM Andanson, JC Soetens, T Tassaing… - The Journal of chemical …, 2005 - pubs.aip.org
We have investigated the state of aggregation in supercritical tert-butanol (T= 523 K, 0.05<
ρ< 0.4 g cm− 3) by means of vibrational spectroscopies (infrared and Raman) and molecular …

Mesoscopic clustering in butanol isomers

J Jadżyn, J Świergiel - Journal of Molecular Liquids, 2020 - Elsevier
The paper presents the results of studies on a mesoscopic self-assembling occurring in
liquid state of hydrogen-bonded n-, sec-, and tert-butanols. In the first part of the paper it was …

Rotational isomerism of butanols: infrared, near-infrared and DFT study

MA Czarnecki, D Wojtków, K Haufa - Chemical physics letters, 2006 - Elsevier
Infrared and near-infrared spectra of all butanols were recorded in dilute CCl4 solutions as a
function of temperature. The stability of the trans and gauche conformers was evaluated from …

Spectroscopic and thermodynamic studies of liquid n-butanol+ n-hexane and+ cyclohexane mixtures based on quantum mechanical ab initio calculations of n-butanol …

D Wandschneider, M Michalik, A Heintz - Journal of molecular liquids, 2006 - Elsevier
Infrared OH stretching spectra of n-butanol in n-hexane mixtures have been measured at
three temperatures as a function of mixture composition up to a mole fraction 0.3 of n …

Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry

M Umer, WA Kopp, K Leonhard - The Journal of Chemical Physics, 2015 - pubs.aip.org
We have calculated the binding enthalpies and entropies of gas phase alcohol clusters from
ethanol to 1-decanol. In addition to the monomers, we have investigated dimers, tetramers …

Effect of Temperature and Concentration on the Structure of sec-Butyl Alcohol and Isobutyl Alcohol/Water Mixtures:  Near-Infrared Spectroscopic Study

D Wojtków, MA Czarnecki - The Journal of Physical Chemistry A, 2006 - ACS Publications
The effect of temperature and concentration on the structure of sec-butyl alcohol and isobutyl
alcohol/water binary mixtures in the alcohol-rich region (mole fraction of water X H2O< 0.3) …