Charge Characteristics of Metallocene Dicarboranyls

Atomic charges are important for assessing the chemical and structural characteristics of molecules, intra- and intermolecular interactions, and many quantum properties. Determining molecular orbital populations and charge characteristics—an inherent problem in photochemistry—cannot be solved experimentally. A systematic analysis of the orbital populations of a metallocene triad using the Mulliken and NBO approximations has been conducted for the first time. The NBO approach is concluded to be preferable.