Rotational Barrier of 6-Methylnicotinamide

The Objective : The objective of my project was to determine the rotational barrier of the molecule 6-methylnicotinamide in its liquid state. In accordance with the calculated value, the experimental value of the rotational barrier should be 16.012 ± 0.212 kcal/mol.

Methods/Materials

Methods in proton nuclear magnetic resonance spectroscopy and computational chemistry were implemented to find the rotational barrier.

The 6-methylnicotinamide sample, prepared in a solution of deuterated nitrobenzene, is first analyzed using NMR spectroscopy, with data points collected at incremented temperatures.

The raw data collected by the Bruker TOPSPIN program is then transferred to Mathematica 7.0 for nonlinear regression.

A composite curve is then obtained and the values of enthalpy and entropy solved for.

Results

According to the experiment, the rotational barrier of the molecule 6-methylnicotinamide is 12.6 kcal/mol.

Conclusions/Discussion

The results from the experiment yielded a percent error of 27.079% for the rotational barrier. This large percent error shows some unexpected/unknown sources of error. Because of the large discrepancy between the theoretical and experimental values for the rotational barrier, the results of this experiment are inconclusive, and further experimentation will be required.

This experiment determined the rotational barrier of the molecule 6-methylnicotinamide through the use of proton NMR spectroscopy and the implementation of methods in computational chemistry.

Science Fair Project done By Y. Symphony Yu

 

 

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