1H and 13C NMR assignments of the three dicyclopenta-fused pyrene congeners

María José Otero-Lobato, Cornelis A. van Walree, Remco W.A. Havenith, Leonardus W. Jenneskens*, Patrick W. Fowler, Erich Steiner

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)

Abstract

Complete 1H and 13C NMR assignments of the (di-)cyclopenta-fused pyrene congeners, cyclopenta[cd]- (2), dicyclopenta[cd,fg]- (3), dicyclopenta[cd,jk]- (4) and dicyclopenta[cd,mn]pyrene (5), respectively, are achieved using two-dimensional (2D) NMR spectroscopy. The experimental 13C chemical shift assignments are compared with computed ab initio CTOCD-PZ2/6-31G** 13C chemical shifts; a satisfactory agreement is found. Substituent-induced chemical shifts in the pyrene core induced by annelation of cyclopenta moieties are discussed. Effects of dicyclopenta topology on electronic structure are illustrated for 3-5.

Original languageEnglish
Pages (from-to)5510-5518
Number of pages9
JournalTetrahedron
Volume62
Issue number23
DOIs
Publication statusPublished - 5-Jun-2006
Externally publishedYes

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