Pochec, Michal’s team published research in Molecules in 2022 | CAS: 111-87-5

Molecules published new progress about Atomic charge. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Pochec, Michal published the artcileIntermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System-n-Octanol in Experimental and Theoretical Studies, Recommanded Product: n-Octanol, the main research area is octanol hydrogen bond solvent effect IR spectra; AIM; CPMD; DFT; FTIR; PCM; PIMD; SAPT; classical MD; gas phase; hydrogen bond; isotope effect; liquid phase; n-octanol; snapshot-envelope.

N-Octanol is the object of exptl. and theor. study of spectroscopic signatures and intermol. interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrational features associated with the O-H stretching and the isotope effect. D. Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermol. hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model (PCM). The Atoms in Mols. (AIM) theory enabled electronic structure and mol. topol. study. The Symmetry-Adapted Perturbation Theory (SAPT) was used for energy decomposition in the dimers of n-octanol. Finally, time-evolution methods, namely classical mol. dynamics (MD) and Car-Parrinello Mol. Dynamics (CPMD) were employed to shed light onto dynamical nature of liquid n-octanol with emphasis put on metric and vibrational features. As a reference, CPMD gas phase results were applied. Nuclear quantum effects were included using Path Integral Mol. Dynamics (PIMD) and a posteriori method by solving vibrational Schrodinger equation. The latter applied procedure allowed to study the deuterium isotope effect.

Molecules published new progress about Atomic charge. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts