CASSCF study of bonding in NiCO and FeCO

✍ Scribed by Xin Xu; Xin Lü; Nanqin Wang; Qianer Zhang; Masahiro Ehara; Hiroshi Nakatsuji

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 236 KB
• Volume: 72
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)72:3<221::aid-qua6>3.0.co;2-b

✦ Synopsis

A series of CASSCF calculations were performed on the ground states of NiCO and FeCO. The contributions of the r interactions are checked by examining the validity of the CASSC calculation to describe the molecule with a particular choice of the active space. The calculation results substantiate that the stability of MCO is determined by a balance between donation from the metal 3d to the CO 2 and repulsion between the metal electrons and the CO 5 lone pair and, at the same time, emphasizes the importance of the synergistic r interactions between the metal and the CO group. The relative importance of r interactions depends on the nature of the metal. In the case of NiCO, it is the donation from Ni 3d to CO 2 that makes the largest contribution to the formation of the Ni-CO bond, while in the case of FeCO, it is the correlation of electrons that holds the metal and CO together.