Microcomputer program based on the Beierbeck-Saunders approach for the prediction of 13C-NMR chemical shifts in acyclic hydrocarbons |
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| Authors: | Mariano Grasselli Alejandro C Olivieri |
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| Institution: | Facultad de Farmacia y Bioquímica, Universidad de Buenos Aires, Junín 956, 1113 Buenos Aires Argentina;IQUIOS Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario 2000 Argentina |
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| Abstract: | A microcomputer program based on the Beierbeck-Saunders approach for estimating 13C-NMR chemical shifts in acyclic hydrocarbons is described. It is shown to be applicable in cases of asymmetric alkanes with diastereotopic carbon atoms induced by chirality, side-chains attached to fixed rings, and solid-state analyses of hydrocarbons, for which rules based on conformationally-averaged solution data are unsatisfactory. |
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