Wydział Chemii

Mikhail V. Vener

Andrei V. Churakov

Alexander P. Voronin

Olga D. Parashchuk

Sergei V. Artobolevskii

Oleg A. Alatortsev

Denis E. Makhrov

Alexander G. Medvedev

Aleksander Filarowski

2022

Molecules

27

717/1-717/13

10.3390/molecules27030717

Naukowa

Angielski

Artykuł

Two new peroxosolvates of drug-like compounds were synthesized and studied by a combination of X-ray crystallographic, Raman spectroscopic methods, and periodic DFT computations. The enthalpies of H-bonds formed by hydrogen peroxide (H₂O₂) as a donor and an acceptor of protons were compared with the enthalpies of analogous H-bonds formed by water (H₂O) in isomorphic (isostructural) hydrates. The enthalpies of H-bonds formed by H₂O₂ as a proton donor turned out to be higher than the values of the corresponding H-bonds formed by H₂O. In the case of H₂O₂ as a proton acceptor in H-bonds, the ratio appeared reversed. The neutral O∙∙∙H-O/O∙∙∙H-N bonds formed by the lone electron pair of the oxygen atom of water were the strongest H-bonds in the considered crystals. In the paper, it was found out that the low-frequency Raman spectra of isomorphous crystalline hydrate and peroxosolvate of N-(5-Nitro-2-furfurylidene)-1-aminohydantoin are similar. As for the isostructural hydrate and peroxosolvate of the salt of protonated 2-amino-nicotinic acid and maleic acid monoanion, the Raman spectra are different.

bifurcate hydrogen bonds, crystal packing, hydrogen bond enthalpy, low-frequency Raman spectroscopy, periodic DFT computations

CC-BY

http://dx.doi.org/10.3390/molecules27030717

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