Application of numerical basis sets with a family of DFT methods to predict the transition states of Diels-Alder reactions: Assessing the accuracy through synchronous transit method
2017-12-18T16:06:26Z (GMT)
by
<div>
<table>
<tr>
<td>
<p>Knowledge
of the transition state is crucial in determining the mechanism in order to
diversify the applicability of the reaction. The computational method is the
most convenient way to locate the transition state in the absence any
efficient experimental technique. We have applied the method of the
transition state search on the Diels-Alder reaction computationally by means
of combined linear synchronous transit and quadratic synchronous transit
methods. Here we have shown that, of various methods adopted, BOP functional
with numerical basis set provides a computationally economical alternative to
the widely used B3LYP functional with higher Gaussian basis sets in the
transition state search. It can reproduce the experimental parameters like
activation energy of the Diels-Alder reaction, and the calculations are much
faster than the corresponding other functional based calculations.</p>
</td>
</tr>
</table>
</div>
License
CC BY-NC-ND 4.0