1,3-dipolar cycloaddition reactions of C-60 with 3-phenyl-phthalazinium-1-olate. A theoretical study


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.588, ss.165-174, 2002 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 588
  • Basım Tarihi: 2002
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.165-174

Özet

1,3-Dipolar cycloaddition products of the reaction between C-60 and 1-phenyl-phthalazinium-1-olate were studied within the framework of AM1(RHF) level. The reactions involving the double bond between two hexagons and a hexagon and a pentagon, as well as the cycloaddition products followed by disrotatory (sigma)2(s) + (pi)4(s) electrocyclic ring openings were considered. Also for some of the structures calculated H-1 NMR spectra at the level of TNDO/2 method were presented. (C) 2002 Elsevier Science B.V. All rights reserved.