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

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.588, pp.165-174, 2002 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 588
  • Publication Date: 2002
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Page Numbers: pp.165-174
  • Middle East Technical University Affiliated: No

Abstract

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.