3,8-Bis(4-chlorophenyl)-4,7-dimethyltricyclo[4.2.2.02,5]deca-3,7-diene
نویسندگان
چکیده
The title tricyclic diene, C(24)H(22)Cl(2), is the product of thermal ring-opening of a corresponding basketane (penta-cyclo-[4.4.0.0(2,5).0(3,8).0(4,7)]deca-ne) derivative. The cyclo-butene ring is planar to within 0.0032 (12) Å and its geometry is normal. The two 4-chloro-phenyl groups are oriented in an approximately face-to-face conformation with a dihedral angle of 44.14 (6)° between them. The 4-chloro-phenyl group bonded to the cyclo-butene ring lies almost in the plane of the cyclo-butene ring, with a dihedral angle of 8.29 (17)° between the ring planes. The average intra-molecular C⋯C distance between the two C=C bonds is 2.92 Å. In the crystal structure, the mol-ecules are well separated with no close C-H⋯Cl or C-H⋯π inter-molecular inter-actions.
منابع مشابه
DFT investigation of the mecahanism and stereochemistry of electrophilic transannular addition reaction of bromine to tricyclo[4.2.2.02,5]deca-3,7-diene.
Full geometric optimization of tricyclo[4.2.2.02,5]deca-3,7-diene (TDD) has been done by DFT/B3LYP methods and the structure of the molecule was investigated. Cyclobuten double bond (I) of molecule is syn pyramidalized, and bicyclookten double bond (II) is also exo pyramidalized. The double bond (I) is more pyramidalized than the double bond (II) and it has higher reactivity. The TDD-Br2 system...
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