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Study of steric effect in cyclic systemes by the calculation of C-13 chemical shifts employing additivity rule method | ||
| Tikrit Journal of Pure Science | ||
| Article 1, Volume 11, Issue 2, 2006, Pages 42-51 | ||
| Author | ||
| Emad A. S. Al-Hyali | ||
| Abstract | ||
| This research work is devoted for the calculation of C-13 chemical shift of saturated and aromatic cycloorganic compounds by employing additively rules method. Deviation between the calculated empirical Chemical shifts is used as an indication for the special effect. The results showed that the calculated chemical shift is consistent with the empirical values. Deviations are noticed in the position that experience Large steric interactions .The study proved that the value of the deviation resulted from the steric effect is additive Quantum mechanical methods have been used to calculate the electronic Density , bond length and heat of formations of the studied aromatic compounds . No correlation is found between the chemical shifts of toluenes and electronic densities. Deviation in the bond length and values of heat of formations are in the accordance with the chemical shifts value. | ||
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