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

M.J. Otero-Lobato; C.A. van Walree; R.W.A. Havenith; L.W. Jenneskens; P.W. Fowler; E. Steiner

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

M.J. Otero-Lobato
, C.A. van Walree
, R.W.A. Havenith
, L.W. Jenneskens
, P.W. Fowler
, E. Steiner

Dept of Chemistry

extern

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

Complete ¹H and ¹³HC 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 archieved 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 electric structure are illustrated for 3-5.

Original language	Undefined/Unknown
Pages (from-to)	5510-5518
Number of pages	9
Journal	Tetrahedron
Volume	62
Publication status	Published - 2006

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title = "¹H and ¹³C NMR assignments of the three dicyclopenta-fused pyrene congeners",

abstract = "Complete ¹H and ¹³HC 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 archieved 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 electric structure are illustrated for 3-5.",

author = "M.J. Otero-Lobato and \{van Walree\}, C.A. and R.W.A. Havenith and L.W. Jenneskens and P.W. Fowler and E. Steiner",

year = "2006",

language = "Undefined/Unknown",

volume = "62",

pages = "5510--5518",

journal = "Tetrahedron",

issn = "0040-4020",

publisher = "Elsevier Ltd",

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TY - JOUR

T1 - ¹H and ¹³C NMR assignments of the three dicyclopenta-fused pyrene congeners

AU - Otero-Lobato, M.J.

AU - van Walree, C.A.

AU - Havenith, R.W.A.

AU - Jenneskens, L.W.

AU - Fowler, P.W.

AU - Steiner, E.

PY - 2006

Y1 - 2006

N2 - Complete ¹H and ¹³HC 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 archieved 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 electric structure are illustrated for 3-5.

AB - Complete ¹H and ¹³HC 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 archieved 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 electric structure are illustrated for 3-5.

M3 - Article

SN - 0040-4020

VL - 62

SP - 5510

EP - 5518

JO - Tetrahedron

JF - Tetrahedron

ER -