Problem: A computer program capable of predicting chemical shifts was utilized for the structure below. Evaluate the results by answering the following questions. a. Which protons were miscalculated?  b. Are you predicting that the experimental chemical shift will be in higher or lower field? c. Why?

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Problem Details

A computer program capable of predicting chemical shifts was utilized for the structure below. Evaluate the results by answering the following questions.

a. Which protons were miscalculated? 

b. Are you predicting that the experimental chemical shift will be in higher or lower field?

c. Why?

Solution Details

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