MOLECULAR MACHANICS STUDY ON THE CONFORMATION OF 4,4'-DIBENZOYLBIPHENYL
Acta Phys. -Chim. Sin. ›› 1985, Vol. 1 ›› Issue (03): 205-206.doi: 10.3866/PKU.WHXB19850301
• Communication •
Bai Chunli; Fu Heng; Tang Youqi
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.
Bai Chunli; Fu Heng; Tang Youqi.
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