In Silico studies of Charge Transfer Complexes of Bio-Active molecules

Driven by a steady improvement of computational hardware and significant progress in ab initio method development, quantum-mechanical approaches can now be applied to study the charge transfer process between bioactive molecules and the acceptor molecules. Accordingly, using General Atomic and Molecular Electronic Structure System (GAMESS) computations as a package of chem Bio 3D ultra 12.0, charge transfer (CT) complexation between 6-(trifluoromethyl) furo [2, 3-b] pyridine-2-carbohydrazides (FP2C) and sigma acceptor iodine (I2) has been studied. MM2 method has been applied at Restricted Hartree-Fock (RHF)/3-21G level for energy optimization of FP2C and Iodine (I2).