Bibliographic Details
| Title: |
Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis. |
| Authors: |
Nisa, Riffat Un1, Hashmi, Muhammad Ali2, Sajjad, Saira1, Mahmood, Tariq1, Iqbal, Javed3, Ayub, Khurshid1 khurshid@ciit.net.pk |
| Source: |
Journal of Organometallic Chemistry. Apr2016, Vol. 808, p78-86. 9p. |
| Subjects: |
Quantum chemistry, Acceleration (Mechanics), Electrocyclic reactions (Chemistry), Metal catalysts, Reductive elimination (Chemistry), Activation energy |
| Abstract: |
Acceleration of the electrocyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene through early transition metal catalysis is investigated through quantum mechanical methods. The reaction proceeds in a non-pericyclic fashion involving two fundamental steps of catalysis (oxidative addition and reductive elimination), and the calculated acceleration effect is very large, up to 24 kcal mol −1 . Electrocyclization is highly dependent on the nature, formal oxidation state and coordination number of metal. Ligands are also predicted to show tremendous effect on the activation barrier of a reaction. Lowest activation energy is observed for [Nb(CHD)] +3 (5.63 kcal mol −1 ) where Nb is in its highest possible oxidation state i.e. +5. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
