<u>Abstract</u>: In organometallic chemistry the commonly known Sidgwick-Langmuir 18 electron rule is a general rule that describes ideal conditions for transition metal centers to be in the most stable configuration. Many 16 electron metal center complexes occur as exceptions to this rule and even fewer 14 electron complexes are known. The present study examines three separate Pd-Cr complexes via density functional theory (DFT) and additional post DFT analysis methods to analyze the stabilizing factors within these 14 electron complexes. Primarily examining hemichelation; a method of stabilization in which ligands interact with the transition metal center via one dative bond and one noncovalent interaction. Analysis is constructed both from a stand point of electron density distribution as well as the nature of orbital interaction. Results show that noncovalent interactions play a significant role in the stabilizing effects of air/moisture stable electron deficient transition metal center complexes.

Computational modeling and analysis of stable 14 electron hemichelated Pd-Cr complexes

251st National Meeting (2016)

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