Related Experiment Video
Updated: Mar 9, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the
Maciej Gług1, Mateusz Z Brela1,2, Marek Boczar1
1Faculty of Chemistry, Jagiellonian University , 30-060 Kraków, Ingardena 3, Poland.
Abstract:
In this study we present complementary computational and experimental studies of hydrogen bond interaction in crystalline benzoic acid and its deuterated and partially deuterated derivatives. The experimental part of the presented work includes preparation of partially deuterated samples and measurement of attenuated total reflection (ATR)-FTIR spectra. Analysis of the geometrical parameters and time course of dipole moment of crystalline benzoic acid and its deuterated and partially deuterated derivatives by Born-Oppenheimer molecular dynamics (BOMD) enabled us to deeply analyze the IR spectra. Presented simulations based on BOMD gave us opportunity to investigate individual motion and its contribution to the IR spectra. The band contours calculated using Fourier transform of autocorrelation function are in quantitative agreement with the experimental spectra. Characterization of single bands was carried out by "normal coordinate analysis". The salient point of our study is a comparison of the spectra of the deuterated and partially deuterated crystalline benzoic acid with that of the nondeuterated one. Furthermore, we have applied the principal component analysis for analysis of the number of components in partially deuterated systems. In this study, we reveal that the arrangements of hydrogen and deuterium atoms in partially deuterated samples are random.
More Related Videos
Related Concept Videos
¹H NMR of Labile Protons: Deuterium (²H) Substitution
Directing and Steric Effects in Disubstituted Benzene Derivatives
NMR Spectroscopy of Benzene Derivatives
Nucleophilic Aromatic Substitution: Elimination–Addition
Structure of Benzene: Molecular Orbital Model
Electrophilic Aromatic Substitution: Sulfonation of Benzene

