Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Crystal Structure of the Three-Dimensional Metal Complex Inclusion Compound Clathrated Nitrobenzene Guest

Nitrobenzene을 guest로 포접한 3차원 금속착체 포접화합물의 결정구조

  • Park, Ki-Min (Faculty of Liberal Arts and Sciences, Korea Maritime University of Pusan) ;
  • Park, Sang-Yun (Faculty of Liberal Arts and Sciences, Korea Maritime University of Pusan) ;
  • Lee, Uk (Department of Chemistry National Fisheries University of Pusan) ;
  • Iwamoto, Toschitake (Department of Chemistry, College of Arts and Sciences, The University of Tokyo)
  • Published : 19960700
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Abstract

The three-dimensional metal complex inclusion compound $Cd(pn)Ni(CN)_4{\cdot}0.5NO_2C_6H_5$(pn: 1,2-diaminopropane=propylenediamine) crystallizes in the orthorhombic space group, $Pn2_1$a, (a=13.868(5), b=26.591(4), c=7.840(1)${\AA}$, V=2891(1)${\AA}^3$, Z=4), R=0.054 for 2800 independent reflections. The host structure of the inclusion compound appears the same one(T-type) of inclusion compound with branched aliphatic-guest molecule. The nitrobenzeneguest molecule attains the stable position in the nodal channel of T-type by placing the polar nitro group between the pn-amino groups at the node and the bulky aromatic ring in the antinodal zone of the channel. The substituted aromatic guest molecule is accommodated in the host structure of metal complex $Cd(pn)Ni(CN)_4$ with channel cavity.

3차원 금속착체 포접화합물 $Cd(pn)Ni(CN)_4{\cdot}0.5NO_2C_6H_5$(pn: 1,2-diaminopropane=propylenediamine)은 사방정계 공간군 $Pn2_1$a로, a=13.868(5), b=26.591(4), c=7.840(1)${\AA}$, V=2891(1)${\AA}^3$, Z=4이며, 28000개의 독립적인 회절반점에 대한 R값은 0.054이다. 이 포접화합물의 host구조는 가지 달린 지방족 guest 분자를 포접한 포접화합물의 host 구조(T-type)와 같다. Nitrobenzene guest 분자는 T-type의 nodal형 턴넬속에 안정하게 포접되는데, 이는 node 위치체 pn-amino group이 놓이고, antinode 위치에 부피가 큰 방향조 고리가 놓이며, 이들 사이에 극성인 nitro group이 있기 때문이다. 턴넬형의 포접골간을 갖는 금속착체 $Cd(pn)Ni(CN)_4$의 host 구조가 가지 달린 방향족 guest 분자를 포접하고 있다.

Keywords

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