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In this present work, we investigated 7 different approaches to the calculation of 13C NMR chemical shifts in a series of 37 small organic compounds. The linear correlation between the experimental chemical shifts and calculated ones was determined by the method of least squares, producing a scaling factor for each approach, which was subsequently applied in the adjustment of the calculated chemical shifts. The GIAO mPW1PW91/6-311+G(2d,p)//B3LYP/6-31G(d) method was able to best reproduce the experimental chemical shifts after adjustment, also providing the scaling factor of   dajust = 0.976 .dcalc + 0.612  , which was then applied in the calculation of 13C NMR chemical shifts of ciprofloxacin, yielding good results. DOI: 10.5935/1984-6835.20130024Neste trabalho, investigou-se 7 diferentes abordagens para o cálculo dos deslocamentos químicos de RMN de 13C em uma série de 37 compostos orgânicos de baixo peso molecular. A correlação linear entre os deslocamentos químicos experimentais e os deslocamentos químicos calculados foi determinada pelo método dos mínimos quadrados, gerando para cada abordagem, uma equação da reta, que foi aplicada posteriormente no ajuste dos deslocamentos químicos calculados. O método GIAO mPW1PW91/6-311+G(2d,p)//B3LYP/6-31G(d) reproduziu melhor os deslocamentos químicos experimentais após o ajuste, e forneceu a equação da reta  dajust = 0.976 .dcalc + 0.612, que foi em seguida aplicada para o cálculo dos deslocamentos químicos de RMN de 13C da ciprofloxacina fornecendo resultados satisfatórios. DOI: 10.5935/1984-6835.2013002

Application of Computational Chemistry in the Calculation of13C NMR Chemical Shifts of Organic Molecules