10.6084/m9.figshare.5667208.v1
Jean M. F. Custodio
Jean M. F.
Custodio
Eduardo C. M. Faria
Eduardo C. M.
Faria
Lóide O. Sallum
Lóide O.
Sallum
Vitor S. Duarte
Vitor S.
Duarte
Wesley F. Vaz
Wesley F.
Vaz
Gilberto L. B. de Aquino
Gilberto L. B.
de Aquino
Paulo S. Carvalho Jr.
Paulo S.
Carvalho
Hamilton B. Napolitano
Hamilton B.
Napolitano
The Influence of Methoxy and Ethoxy Groups on Supramolecular Arrangement of Two Methoxy-chalcones
SciELO journals
2017
methoxy-chalcones
X-ray diffraction
Hirshfeld surfaces
DFT calculations
2017-12-05 09:04:39
Dataset
https://scielo.figshare.com/articles/dataset/The_Influence_of_Methoxy_and_Ethoxy_Groups_on_Supramolecular_Arrangement_of_Two_Methoxy-chalcones/5667208
<div><p>The structures of two methoxylated chalcones, namely (E)-1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and (E)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one, reveal the effect of the inclusion of the methoxyl and ethoxyl substituents of the conformation on methoxy-chalcone. Structural comparative study between two chalcones was done in this work and some effects on geometric parameters, such as planarity and dihedral angles, were described. In addition, intermolecular interactions responsible for crystalline packaging were investigated by Hirshfeld surfaces and the values of those interactions were analysed by comparing experimental and theoretical models. The molecular stability was expressed in terms of softness and hardness, both obtained from frontier molecular orbitals. Finally, there is a good agreement between calculated and experimental infrared spectrum, which allowed the assignment of the normal vibrational modes.</p></div>