A study of Chemical Shielding Constants of Biomolecules by Theoretical And Experimental NMR, Ph.D. Dissertation Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor) ; Parsafar, Gholam Abbas (Co-Advisor)
Abstract
Prediction and calculation of shielding tensors of H, C, F and P nuclei of different molecules has been the subject of much research, because these nuclei have the greatest importance in NMR experiments. The optimum wave functions and calculation method were obtained using empirical models and factorial design. Based on preliminary experiences, the following four factors at two levels were selected: electron correlation, triple-ξ valence shell, diffuse function and polarization function. The wave functions for calculating gas phase 1H and 13C chemical shifts of various types of alcohols, amines and simple hydrocarbons were optimized using empirical model. The B3LYP/6-311+G wave function is...
Cataloging briefA study of Chemical Shielding Constants of Biomolecules by Theoretical And Experimental NMR, Ph.D. Dissertation Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor) ; Parsafar, Gholam Abbas (Co-Advisor)
Abstract
Prediction and calculation of shielding tensors of H, C, F and P nuclei of different molecules has been the subject of much research, because these nuclei have the greatest importance in NMR experiments. The optimum wave functions and calculation method were obtained using empirical models and factorial design. Based on preliminary experiences, the following four factors at two levels were selected: electron correlation, triple-ξ valence shell, diffuse function and polarization function. The wave functions for calculating gas phase 1H and 13C chemical shifts of various types of alcohols, amines and simple hydrocarbons were optimized using empirical model. The B3LYP/6-311+G wave function is...
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