Structure, Z' = 2 Crystal Packing Features of 3-(2-Chlorobenzylidene)-5-( p -tolyl)furan-2(3 H )-one

3-(2-Chlorobenzylidene)-5-( -tolyl)furan-2(3 )-one ( ), C H ClO , crystallizes with = 8 and = 2, and the structure at 100 K has orthorhombic ( 2 ) symmetry. Each kind of molecule takes part in π-π stacking interactions to form infinite chains parallel to the axis. We believe that the existence of tw...

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Published inMolecules (Basel, Switzerland) Vol. 26; no. 8; p. 2137
Main Authors Grinev, Vyacheslav S, Mayorova, Oksana A, Anis'kova, Tatyana V, Tikhomolova, Alexandra S, Yegorova, Alevtina Yu
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 08.04.2021
MDPI
Subjects
3-arylidene-5-arylfuran2(3H)-one
Chemical bonds
Covalent bonds
Crystal structure
crystallographically independent forms
Crystals
Hydrocarbons
Hydrogen
quantum chemical modeling
rotamers
rotational barrier
Symmetry
crystal structure
crystallographically independent forms
quantum chemical modeling
3-arylidene-5-arylfuran2(3H)-one
rotamers
rotational barrier
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Summary:3-(2-Chlorobenzylidene)-5-( -tolyl)furan-2(3 )-one ( ), C H ClO , crystallizes with = 8 and = 2, and the structure at 100 K has orthorhombic ( 2 ) symmetry. Each kind of molecule takes part in π-π stacking interactions to form infinite chains parallel to the axis. We believe that the existence of two forms can be explained by the probable rotation around a single C-C bond. The quantum chemical modeling reveals that these molecules are almost equivalent energetically, and they can be described as the two most stable conformers (rotamers) with a minor rotational barrier of about 0.67 kcal/mol.
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ISSN:1420-3049
1420-3049
DOI:10.3390/molecules26082137