| STUDIES ON THE STRUCTURE OF FORKED CONJUGATIVE SYSTEMS——THE CRYSTAL STRUCTURE AND CONFORMATION OF 2-BENZOYLTHIOPHENE |
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| 引用本文： | 白春礼,傅亨,张铭谦,唐有祺.STUDIES ON THE STRUCTURE OF FORKED CONJUGATIVE SYSTEMS——THE CRYSTAL STRUCTURE AND CONFORMATION OF 2-BENZOYLTHIOPHENE[J].中国科学B辑(英文版),1986(6). |
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| 作者姓名： | 白春礼 傅亨 张铭谦 唐有祺 |
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| 作者单位： | Institute of Chemistry，Academia Sinica，Beijing，Institute of Chemistry，Academia Sinica，Beijing，Institute of Chemistry，Academia Sinica，Beijing，Institute of Chemistry，Academia Sinica，Beijing |
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| 摘 要： | The crystal structure and the conformational properties of the title compound have been investigated by means of X-ray single diffraction and the PCILO methods. C_(11)H_8OS belongs to the orthorhombic system, the space group is P2_12_12_1, a=11.945(4), b 10.236(7), c=7.649(4), Z=4, D_c-1.37g/cm~3. The molecule is not planar structure because of steric hindrance. The thiophene ring and the phenyl ring make dihedral angles of 21°(θ_1) and 32°(θ_2) with the carbonyl frame plane, respectively. The lowestenergy conformation obtained by PCILO calculation is in agreement with the crystallinestatc conformation. In this paper, the molecular structure, the influence of steric hindrance and the groups' abilities to conjugate upon the conformation and the variations of the potential energy of the isolated molecule in the whole conformational space are discussed.
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