2007 Student Research Conference:
20th Annual Student Research Conference


Computational Study of the Stereochemical Activity of the Lead(II) Inert Electron Pair in Coordination Complexes
Nina E. McCrate
Dr. Maria Nagan, Dr. James M. McCormick, and Dr. Russell G. Baughman, Faculty Mentors

While the effects of lead poisoning are well known, a detailed molecular mechanism of lead’s toxicity has proven elusive. In order to understand the chemistry of Pb(II) in vivo, one must first detail the coordination chemistry of lead, which is influenced by Pb(II)’s inert electron pair in ways that are not well-understood. The inert pair has been observed to be either stereochemically active or inactive, but a complete understanding of the factors leading to stereochemical activity or inactivity is lacking. To gain insight into the variable behavior of the Pb(II) inert pair, molecular orbital (MO) and natural bond orbital (NBO) analyses were performed on Pb(II) coordinated to five different ligands. NBO analysis was performed to deconvolute the lead MOs into atomic orbitals to determine which lead orbitals are responsible for the stereochemical activity or inactivity of the inert pair.

Keywords: lead, coordination complex, NBO analysis


Presentation Type: Oral Paper

Session: 61-2
Location: VH 1212
Time: 3:00 pm

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