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Some molecular orbital computations of the inversion barrier in 9,10-dihydroanthracene

1987; Elsevier BV; Volume: 153; Issue: 1-2 Linguagem: Inglês

10.1016/0166-1280(87)85002-9

1872-7999

Ted Schaefer, Rudy Sebastian,

Advanced Chemical Physics Studies

Geometry-optimized STO-3G and 4-31G molecular orbital computations yield 8.6 and 7.8 kJ mol−1, respectively, for the inversion barrier in 9,10-dihydroanthracene. The folding angle in the boat form of the molecule is computed as 140.7 and 141.°3, respectively, to be compared with a value of 144.°7 in the crystal. The computed internal bond angles and carbon-carbon bond lengths agree rather well with the X-ray structure.