Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the 13C NMR chemical shifts of fluoromethanes at the DFT level |
| |
Authors: | S. V. Fedorov Yu. Yu. Rusakov L. B. Krivdin |
| |
Affiliation: | 1. Favorsky Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, 664033, Russia
|
| |
Abstract: | Calculation was carried out of chemical shifts in 13C NMR spectra for a series of fluoromethanes CH n F4?n (n = 0–4) by the methods of the electron density functional theory GIAO-DFT taking in consideration the solvent effect in the framework of the polarizable continuum model Tomasi IEF-PCM. The best results were obtained at the use of Keal-Tozer KT3 functional combined with Pople standard basis sets 6-311G(d,p) and 6-311++G(d,p), and also with Jensen special set pcS-2 containing tight p-functions. The optimum reference in the calculation of chemical shifts in 13C NMR spectra for the fluoromethanes series is TMS. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|