Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIV. Solvation effects in calculations of chemical shifts in 13C NMR spectra of chlorine-containing compounds |
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Authors: | S V Fedorov Yu Yu Rusakov L B Krivdin |
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Institution: | 1. Favorsky Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, Irkutsk, 664033, Russia
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Abstract: | Analysis of precision factors in calculations of 13C NMR chemical shifts in the series of saturated and unsaturated organochlorine compounds was performed in the framework of the method of electron density functional theory GIAO-DFT-KT3/pcS-2 in the gas phase and with accounting for solvent effect by the polarized continuum model IEF-PCM. The accounting for solvation effects in calculations of 13C NMR chemical shifts within the framework of the IEF-PCM model is not fundamental for organochlorine compounds, yet it considerably improves the precision of calculations up to 2.5 ppm. |
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