eprintid: 19242
rev_number: 24
userid: 1419
dir: disk0/00/01/92/42
datestamp: 2013-07-03 15:47:34
lastmod: 2021-06-12 22:55:48
status_changed: 2013-07-03 15:47:34
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Timmons, C
creators_name: Wipf, P
creators_email: 
creators_email: pwipf@pitt.edu
creators_id: 
creators_id: PWIPF
title: Density functional theory calculation of <sup>13</sup>C NMR shifts of diazaphenanthrene alkaloids: Reinvestigation of the structure of samoquasine A
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: (Chemical Equation Presented) The 13C NMR shifts of 48 diazaphenanthrene-type alkaloids have been calculated at the B3LYP/6-311+G(2d,p) level of theory. The results support the structural reassignment of samoquasine A as 2. © 2008 American Chemical Society.
date: 2008-11-21
date_type: published
publication: Journal of Organic Chemistry
volume: 73
number: 22
pagerange: 9168 - 9170
refereed: TRUE
issn: 0022-3263
id_number: 10.1021/jo801735e
pmid: 18925785
mesh_headings: Alkaloids--chemistry
mesh_headings: Magnetic Resonance Spectroscopy
mesh_headings: Phenanthrenes--chemistry
mesh_headings: Quantum Theory
mesh_headings: Quinazolines--chemistry
chemical_names: Alkaloids
chemical_names: Phenanthrenes
chemical_names: Quinazolines
chemical_names: perlolidine
chemical_names: phenanthrene
citation:   Timmons, C and Wipf, P  (2008) Density functional theory calculation of <sup>13</sup>C NMR shifts of diazaphenanthrene alkaloids: Reinvestigation of the structure of samoquasine A.  Journal of Organic Chemistry, 73 (22).  9168 - 9170.  ISSN 0022-3263     
document_url: http://d-scholarship-dev.library.pitt.edu/19242/1/licence.txt