Abstract
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.
Highlights
Alcohols are among the most extensively studied classes of chemical compounds because of their diverse uses [1,2,3,4]
Earlier sections of the current study have shown that association of n-octanol molecules due to hydrogen bonding is responsible for the νOH experimental band shape
The isotope effect was taken into consideration in the experimental as well as theoretical study
Summary
Alcohols are among the most extensively studied classes of chemical compounds because of their diverse uses [1,2,3,4]. Linear monohydroxy alcohols are organic molecules containing a hydrogen atom attached directly to an oxygen in the -OH group [9] They are capable of forming hydrogen bonds, both as proton donors and acceptors and become strongly hydrogen-bonded liquids [10]. It is evident in the changes of many physical properties, such as melting point, dielectric constant, and spectral behavior [10,11,12,13]. N-Octanol, aliphatic alcohol containing 8 carbon atoms, was chosen as an object for the current study (see Figure 1) It is used as a food additive [7], but it was investigated as a potential anti-tremor drug [14,15]. It is worth to underline that one of the most prominent features of n-octanol and other alcohols is the formation of aggregates via hydrogen bonding [10,21]
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