Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts natural products

Dario Duca, Giuseppe Bifulco, Paola Cimino, Luigi Gomez-Paloma, Raffaele Riccio

Risultato della ricerca: Articlepeer review

155 Citazioni (Scopus)

Abstract

The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimizations and GIAO 13C NMR calculations were thoroughly checked by the analysis of statistical parameters concerning computed and experimental 13C NMR chemical shift values.
Lingua originaleEnglish
pagine (da-a)S26-S33
Numero di pagine8
RivistaMagnetic Resonance in Chemistry
Volume42
Stato di pubblicazionePublished - 2004

All Science Journal Classification (ASJC) codes

  • ???subjectarea.asjc.1600.1600???
  • ???subjectarea.asjc.2500.2500???

Fingerprint Entra nei temi di ricerca di 'Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts natural products'. Insieme formano una fingerprint unica.

Cita questo