Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations Full article
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Open Chemistry
ISSN: 2391-5420 |
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| Output data | Year: 2004, Volume: 2, Number: 1, Pages: 196-213 Pages count : 18 DOI: 10.2478/bf02476190 | ||
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Abstract:
A convenient methodology was developed for a very accurate calculation of13C NMRchemical shifts of the title compounds. GIAO calculations with density functional methods(B3LYP , B3PW91, PBE1PBE) and 6-311+G(2d,p) basis set predict experimental chemicalshifts 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 e¬ ect of geometrychoice, density functional method, basis set and e¬ ect of solvent on the accuracy of GIAOcalculations of13C NMR chemical shifts. In addition, the particular dependencies of13Cchemical shifts on the geometry of cyclopropane ring were investigated.
Cite:
Ananikov V.
Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations
Open Chemistry. 2004. V.2. N1. P.196-213. DOI: 10.2478/bf02476190 Scopus OpenAlex
Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations
Open Chemistry. 2004. V.2. N1. P.196-213. DOI: 10.2478/bf02476190 Scopus OpenAlex
Identifiers:
| Scopus: | 2-s2.0-33644655825 |
| OpenAlex: | W1970254670 |