Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene
Christina Dindić, Jil Ludovicy, Vladimir Terzi, Arne Lüchow, N. Vogt, J. Demaison, Ha Vinh Lam Nguyen
Abstract
-conformer, respectively. Geometry and internal rotation parameters are compared with those of related thiophene derivatives, as well as those of furan and 2-acetylthiophene to gain a better understanding of structure determination in the presence of methyl internal rotation.
Topics & Concepts
ThiopheneConformational isomerismChemistryIsotopologueSubstituentFuranMethyl groupBond lengthRotational spectroscopyCrystallographyComputational chemistryStereochemistryMoleculeCrystal structureGroup (periodic table)Organic chemistryMolecular Spectroscopy and StructureAdvanced Chemical Physics StudiesMolecular spectroscopy and chirality