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

• Authors: Valentine Ananikov
• Languages of publication: EN

Abstracts

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.

Keywords

EN

cyclopropenylacetylene; cyclopropylacetylene; GIAO; 13C NMR; B3LYP; BLYP; B3PW91; PBE1PBE; PCM

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2004
• Volume: 2
• Issue: 1
• Pages: 196-213

Dates

published

1 - 3 - 2004

online

1 - 3 - 2004

Contributors

author

Valentine Ananikov

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

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Identifiers

DOI

10.2478/BF02476190