Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations-Reference-Cited by-同舟云学术

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

Published:2004-03-01 Issue:1 Volume:2 Page:196-213
ISSN:2391-5420
Container-title:Open Chemistry
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Author:

Ananikov Valentine¹

Affiliation:

1. 1ND Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospekt 47, 119991, Moscow, Russia

Abstract

AbstractA 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.

Publisher

Walter de Gruyter GmbH

Subject

Materials Chemistry,General Chemistry

Link

http://link.springer.com/content/pdf/10.2478/BF02476190.pdf

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