Density Functional Study of Molecular Orbitals of Ferrocene and Cobaltocene Molecules

In the last decade, there has been a phenomenal advancement in theoretical inorganic chemistry, much faster computers are available and commercial programs incorporating the latest methods have become widely available and are capable of providing more information about molecular orbitals (MOs), with a sample input of chemical formula. The focus of attention has been on computational transition-metal chemistry. This is largely due to the successful employment of gradient corrected density functional theory in calculating molecules, particularly of the heavier atoms and in the use of small-core relativistic effective core potential which set the stage for calculation of geometries, bond energies, and chemical reaction and other important properties of transition metal compounds with impressive accuracy. 

Application of density functional calculation to organometallic and transition metal compounds is growing. density functional parameters such as eigenvectors, eigenvalues and population analysis are well calculated with this method. In this paper present the calculations of eigenvectors, Eigen values and population analysis of ferrocene and cobaltocene in order to study the extent of contribution of 3d, 4s and 4p orbital in the formation of MOs. Such a quantitative study will provide correct information about the involvement of 4p orbital of Iron and cobalt in bonding will help to resolve the controversy raised by other workers.