Interaction Energies of Benzene…M+ and Hexa...

Interaction Energies of Benzene…M+ and Hexamethylbenzene….M+ complexes

Author Name : Dr. Sharon Achamma Abraham

ABSTRACT

CAM-B3LYP, Coulomb Attenuating method is an important one in  determining  Interaction Energies of Benzene…..M⁺   and HexamethylBenzene……M⁺ complexes using Gaussian 09computationally.

It is also used in determining  binding energies of substituted  benzenes…..M⁺ complexes,  which are more stable and existing than  unsubstituted complexes. Among benzene and hexamethylbenzene cation complexes, hexamethylbenzene are more stable than benzene complexes.These calculations  are performed using  hybrid exchange-correlation functional CAM-B3LYP method and 6-31+G(d,p) basis set.  These studies reveal that  stabilization of  complexes arise from charge transfer from filled  bonding orbitals in aromatic rings to  empty antibonding orbital on M⁺.These calculations using

CAM-B3LYP method  shows  stable interactions and in designing supramolecular complexes and in  static molecular recognition and in dynamic molecular recognition.

Keywords: CAM-B3LYP; counter ionic complex; interaction energy;bsse correction; repulsive interaction; complex.