物理化学学报 >> 1987, Vol. 3 >> Issue (06): 663-667.doi: 10.3866/PKU.WHXB19870620

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咔哇二乙炔三硝基芴酮电荷转移复合物的分子结构与晶体结构

余兆楼; 竺迺珏; 朱道本   

  1. 中国科学院化学研究所
  • 收稿日期:1986-06-30 修回日期:1986-11-24 发布日期:1987-12-15

MOLECULAR AND CRYSTAL STRUCTURE OF THE 2,4,7-TRINITROFLUORENONE-1.6-DI-(N-CARBAZOLYL) 2,4-HEXADIYNE CHARGE-TRANSFER COMPLEX

Yu Zhaolou; Zhu Naijue; Zhu Daoben   

  1. Institute of Chemistry; Academia Sinica; Beijing
  • Received:1986-06-30 Revised:1986-11-24 Published:1987-12-15

Abstract: The molecular and crystal structure of the cbarge-transfer complex formed between 2,4,7-trinitrofluorenone (TNF) and 1,6-di-(N-carbazolyl-) 2,4-hexadiyne (DCH) has been determined from three dimensional intensity measured on a R3m/E four circle diffractometer. The complex crystallizes with one donor (DCH) and two acceptor (TNF) in a triclinic cell (P_1) of dimensions a=0.7190(1), b=1.0760(2), c=1.5438(3) nm and α=88.34(2), β=88.86(2), γ=87.92(2)°. The structure was solved by direct method using SHELXTL program. The H atoms coordinates were caculated geometrically. The 1609 statistically significant reflections were refined by “blocked cascade” least squares to a final value of R=0.073. The spearate schematic drawings of the donor and acceptor molecules with the bond lengths and angles are shown in Fig.1a and 1b. The acceptor (TNF) and donor (DCH) molecules lie in bc-planes with average distance of 0.34 nm between the molecules.