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2004 | 2 | 1 | 196-213
Tytuł artykułu

Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
A convenient methodology was developed for a very accurate calculation of 13C NMR chemical shifts of the title compounds. GIAO calculations with density functional methods (B3LYP, B3PW91, PBE1PBE) and 6-311+G(2d,p) basis set predict experimental chemical shifts of 3-ethynylcyclopropene (1), 1-ethynylcyclopropane (2) and 1,1-diethynylcyclopropane (3) with high accuracy of 1–2 ppm. The present article describes in detail the effect of geometry choice, density functional method, basis set and effect of solvent on the accuracy of GIAO calculations of 13C NMR chemical shifts. In addition, the particular dependencies of 13C chemical shifts on the geometry of cyclopropane ring were investigated.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
2
Numer
1
Strony
196-213
Opis fizyczny
Daty
wydano
2004-03-01
online
2004-03-01
Twórcy
  • ND Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospekt 47, 119991, Moscow, Russia, val@ioc.ac.ru
Bibliografia
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Typ dokumentu
Bibliografia
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Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_BF02476190
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