Wydział Chemii

Kinga Jóźwiak

Aneta Jezierska

Jarosław J. Panek

Andrzej Kochel

Aleksander Filarowski

2023

International Journal of Molecular Sciences

24

5248/1-5248/14

10.3390/ijms24065248

Naukowa

Angielski

Artykuł

This study covers the analysis of isomeric forms of nitrophthalic acids with pyridine. This work dwells on the complementary experimental (X-ray, IR and Raman) and theoretical (Car-Parrinello Molecular Dynamics (CPMD) and Density Functional Theory (DFT)) studies of the obtained complexes. The conducted studies showed that steric repulsion between the nitro group in ortho-position and the carboxyl group causes significant isomeric changes. Modeling of the nitrophthalic acid—pyridine complex yielded a short strong intramolecular hydrogen bond (SSHB). The transition energy from the isomeric form with an intermolecular hydrogen bond to the isomeric form with an intramolecular hydrogen bond was estimated.

phthalic acid, proton dynamics, hydrogen bond, steric repulsion, X-ray, IR, Raman, CPMD, DFT

CC-BY

http://dx.doi.org/10.3390/ijms24065248

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