Abstract：
:The paper presents the synthesis of an enaminone resorcin[4]arene via a thermally activated o-quinomethide. The crystal structure indicates that in the solid state all enaminone units participate in a unidirectional seam of 12 intramolecular hydrogen bonds that are formed around the cavity. The molecule exhibits C2 symmetry, with two opposite-laying enaminone units directed inside the cavity ("in"), and the other two units outside the cavity ("out"). In the solution the enaminone resorcin[4]arene exists as a mixture of conformers with distribution controlled by temperature and solvent. The experimental data are compared with the results of theoretical calculations using DFT B3LYP/6-31G(d,p) and fast semi-empirical DFTB/GFN2-xTB method in various solvents.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Szafraniec A,Grajda M,Jędrzejewska H,Szumna A,Iwanek Wdoi
10.3390/ijms21207494subject
Has Abstractpub_date
2020-10-11 00:00:00issue
20issn
1422-0067pii
ijms21207494journal_volume
21pub_type
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