Article ; Online: Structure, Z′ = 2 Crystal Packing Features of 3-(2-Chlorobenzylidene)-5-( p -tolyl)furan-2(3 H )-one
Molecules, Vol 26, Iss 2137, p
2021 Volume 2137
Abstract: 3-(2-Chlorobenzylidene)-5-( p -tolyl)furan-2(3 H )-one ( 1 ), C 18 H 13 ClO 2 , crystallizes with Z ...
Abstract | 3-(2-Chlorobenzylidene)-5-( p -tolyl)furan-2(3 H )-one ( 1 ), C 18 H 13 ClO 2 , crystallizes with Z = 8 and Z′ = 2, and the structure at 100 K has orthorhombic ( Pna 2 1 ) symmetry. Each kind of molecule takes part in π–π stacking interactions to form infinite chains parallel to the c 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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Keywords | crystal structure ; crystallographically independent forms ; rotamers ; quantum chemical modeling ; rotational barrier ; 3-arylidene-5-arylfuran2(3 H )-one ; Organic chemistry ; QD241-441 |
Language | English |
Publishing date | 2021-04-01T00:00:00Z |
Publisher | MDPI AG |
Document type | Article ; Online |
Database | BASE - Bielefeld Academic Search Engine (life sciences selection) |
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