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(Reference retrieved automatically from Google Scholar through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Chemical shifts calculations on aromatic systems: a comparison of models and basis sets

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Author(s):
Tormena‚ C. F. ; da Silva‚ G. V. J.
Total Authors: 2
Document type: Journal article
Source: Chemical Physics Letters; v. 398, n. 4/6, p. 466-470, 2004.
Field of knowledge: Physical Sciences and Mathematics - Chemistry
Abstract

GIAO and CSGT models at Hartree–Fock and DFT/B3LYP levels of theory using different basis sets were employed for calculations of 1H and 13C NMR chemical shifts for para-X-substituted (X = H, CH3O and NO2) aromatic carbonyl compounds. For these compounds the best choice to evaluate theoretical chemical shifts is B3LYP/cc-pVDZ using CSGT model. (AU)