物理化学学报 >> 1985, Vol. 1 >> Issue (03): 205 -206 .doi: 10.3866/PKU.WHXB19850301

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4,4’-二苯甲酰基联苯构象的分子力学研究

白春礼; 傅亨; 唐有祺   

  1. 中国科学院化学研究所, 北京
  • 收稿日期:1985-01-29 修回日期:1900-01-01 发布日期:1985-06-15

MOLECULAR MACHANICS STUDY ON THE CONFORMATION OF 4,4'-DIBENZOYLBIPHENYL

Bai Chunli; Fu Heng; Tang Youqi   

  1. Institute of Chemistry; Academia Sinica; Beijing
  • Received:1985-01-29 Revised:1900-01-01 Published:1985-06-15

Abstract: The conformations of title compound in the crystal and in the isolated state have been calculated by means of QCFF/PI+MCA (Quantum Mechanical Extension of the Consistent Force Field to PI Electron System+Molecular Crystal Analysis) computer program. The results of investigation indicated that the twist angle between the two phenyl rings of biphenyl in the molecule is about 18.9° in the gas phase and 1.3° in the crystalline phase. The conformation of the molecule in the crystal is in agreement with that obtained by X-ray crystal structure determination. We have calculated equilibrium geometries and vibrational frequencies of 4,4'-diben-zoylbiphenyl. The observed and some calculated vibrational frequencies are listed in Table 1.