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Citation: Liu Xiaolan, Hao Jinku, Miao Fangming. THE CRYSTAL AND ELECTRONIC STRUCTURE OF THE BENZO-12-CROWN-4 MOLECULE[J]. Acta Physico-Chimica Sinica, ;1988, 4(04): 419-423. doi: 10.3866/PKU.WHXB19880419 shu

THE CRYSTAL AND ELECTRONIC STRUCTURE OF THE BENZO-12-CROWN-4 MOLECULE

1.
Department of Chemistry; Tianjin Normal University

Received Date: 11 November 1986
Available Online: 15 August 1988

In order to get a better insight into the structural features of the benzo-12-crown-4 molecule, the determination of its crystal structure has been undertaken, while the electronic structure was calculated. The crystal belongs to monoclinic with space group p2_1/a and cell dimensions a=0.8011(2), b=3.3560(2), c=0.8435(7) nm, β=91.06(2)°, V=2.2674 nm, z=8 and D_C=1.31 g cm~(-3). Full matrix leastsquares refinement with isotropic thermal parameters for H and anisotropic for the other atoms converged at R=0.062 and R_W=0.050. There are two molecules in an asymmetric unit. In comparison with 12-crown-4, the molecule has an entirely different conformation, having the carbon atom C(110) twisted to the center of the 12-membered ring. The MINDO/3-SCF calculation has been carried out on an M-340 computer, and the geometrical and electronic structure features of the molecule were discussed.
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