Abstract

CORTES, Fernando; CUEVAS, Gabriel; TENORIO, Julieta  and  ROCHIN, Ana L.. Asignación inequívoca de las señales del espectro de resonancia magnética nuclear de ¹H y ¹³C de monoterpenos empleando métodos computacionales. Rev. Soc. Quím. Méx [online]. 2000, vol.44, n.1, pp.07-10. ISSN 0583-7693.

Ab initio calculations, within the frame of Density Functional Theory were carried out on camphene and α-pinene. The ¹H and ¹³C NMR shifts were estimated according to the recently developed Sum-Over-States Density Functional Perturbation Theory (SOS-DFPT) as implemented in a modified deMon-KS program. The calculations not only reproduced the observed NMR chemical shifts, quantitatively in the case of ¹H nuclei and qualitatively in the case of ¹³C nuclei, but also allow assigning unambiguously the signal on these spectra.

Keywords : RMN; DFT; camphene; pinene; computational chemistry.