SYNTHESIS AND STRUCTURE OF NEW SYSTEMS CONTAINING PYRAMIDALIZED DOUBLE-BONDS

BALCI M., BOURNE S., MENZEK A., SARAÇOĞLU N., WATSON W.

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, cilt.25, sa.3, ss.107-116, 1995 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 25 Sayı: 3
  • Basım Tarihi: 1995
  • Doi Numarası: 10.1007/bf01665985
  • Dergi Adı: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.107-116
  • Ankara Üniversitesi Adresli: Hayır

Özet

Syn- and anti-isomers of substituted tetracyclo[6.2.2.2(3,6).1(2.7)]tetradeca-2(7)-ene have been synthesized. In the syn-isomers steric interactions between cyclopropane hydrogen atoms lead to a pyramidalization of the C(sp(2)) atoms of the central double bond. The parameters from three crystal structures are compared with geometry optimized structures using PCWIN, MM3, and MOPAC. Plots of X-ray distances versus theoretically optimized distances give correlation coefficients between 0.91 and 0.97, Analysis of the discrepancies suggest modifications in some molecular mechanics parameters are needed to model the solid state structures.