Systematic analysis determines charge characteristics in metallocene triad, suggesting NBO approach is preferred.
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.
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Loukova et al. (2026) studied this question.
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