Wydział Chemii

Michał Pocheć

Katarzyna M. Krupka

Jarosław J. Panek

Kazimierz Orzechowski

Aneta Jezierska

2022

Molecules

27

1225/1-1225/25

10.3390/molecules27041225

Naukowa

Angielski

Artykuł

n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular 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. Density Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermolecular hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model
(PCM). The Atoms in Molecules (AIM) theory enabled electronic structure and molecular topology study. The Symmetry-Adapted Perturbation Theory (SAPT) was used for energy decomposition in the dimers of n-octanol. Finally, time-evolution methods, namely classical molecular dynamics (MD) and Car-Parrinello Molecular 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 Molecular Dynamics (PIMD) and a posteriori method by solving vibrational Schrödinger equation. The latter applied procedure allowed to study the deuterium isotope effect.

n-octanol, hydrogen bond, isotope effect, gas phase, liquid phase, FTIR, DFT, PCM, AIM, SAPT, classical MD, CPMD, PIMD, snapshot-envelope

CC-BY

http://dx.doi.org/10.3390/molecules27041225

http://www.mdpi.com/journal/metals