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QCMP109. MOLDRAW: Program for Predicting the 13C-NMR
Chemical Shifts in Acyclic Hydrocarbons
by Alejandro C. Olivieri, IQUIOS, Department of Analytical Chemistry, National University of Rosario, Rosario, Argentina This program uses the Beierbeck-Saunders approach for the prediction of 13C-NMR chemical shifts. The program is 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. Lines of Code: 1458 PASCAL / VGA Graphics |