Theoretical Study of the Three Dimensional Potential Energy Surface of Valine

Out of 108 known conformers of Valine, the six lowest energy and more stable conformersof Valine are reached by two simultaneous internal rotation of amino and carboxyl groups. Atthe present work, the energy changes of Valine induced by the rotation of these two functionalgroups are simulated at b3lyp/cc-pVDZ level and subsequently a 3D Potential energy surface(PES) of this molecule is presented. The highest energy barrier during these internal rotations is18 kcal/mol.

Keywords:

Potential Energy Surface , Conformer , Valine