Transition Metal Complexes Of The Vibration And Orbit Theory

In respect of the importance in industry and biological processes, many investigations have paid attention to the interaction of carbon and nitrogen compounds with functional biological and material molecules. In particular, the interaction between transition-metal atoms and small molecules containing carbon or nitrogen atoms is remarkably available in many areas. Carbon and nitrogen compounds are strong ligands and surface absorbates. Because the special coordination property of the ligands containing carbon and nitrogen atom, they can easily assimilated with isolated transition metal clusters, polynuclear transition metal complexes, and transition metal surfaces. And this may influence the surface structure properties of material molecules. They also can be easily bounded to metal oporphyrins, heme proteins, and transition metal formimg model compounds of biological interest, resulting in a change of the biological functionality. So there need a deeper studiy on both experimental and theoretical to small transition metal coordinate ligand contained carbon or nitrogen atom. Many very important conclusions have been drawn for the interaction character between CO, NO and other small transition metal clusters. And also much valuable information has been supplied for further approaches to the interaction between ligands and the active center of transition metal centered biological molecules. However, in despite of this, the interaction details and their nature are still undiscovered. Therefore, detailed investigation concerning the configuration and structure stability of the transition metal compounds is very necessary.Quantum chemistry is becoming an important part within the field of chemistry. Its application and influence are showed by modern chemical attitudes and approaches as well as the continuous increase in the sophistication of computational techniques. In this paper, we calculate the energies, bond lengths, bond angles, vibrational frequencies and IR intensities of subcarbonyl Mn(NO)₃CO, subnitrosyl [Fe(NO) (H₂O)₅]²⁺ and Cu₂O₂(NH₃)₄ employing quantum chemistry calculation methods ab initio, density functional theory (DFT) and the second-order Moller-Plesset perturbational theory (MP2). We have confirmed the stable configuration of every species via analyzing the optimized geometric parameters, vibrational frequencies and vibrational mode. Some beneficial results have been obtained, what has meaning to guide experiments and further theoretical study in the future.