I. Yavari, Vahideh Hadigheh-rezvan
Aug 1, 2001
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Journal
Phosphorus, Sulfur, and Silicon and the Related Elements
Abstract
Abstract An investigation employing the PM3 semiempirical self-consistent field molecular orbital method to calculate structure optimization and pyramidal phosphorus atom inversion barriers for phosphines and phosphine chalcogenides 1–16 has been undertaken. The calculated structural parameters (for 1–12) and inversion barriers (for 13–16) are in good agreement with experimental results. The conformational interconversion pathways for tri-o-tolylphohphine (9), tri-o-tolylphosphine oxide (10), tri-o-tolylphosphine sulfide (11) and tri-o-tolylphosphine selenide (12) were investigated in detail. For compounds 9–12, four rotamers are possible with respect to the position of the methyl groups. In the most stable geometry of 9, two of the methyl groups are close to the phosphorus lone pair. In 10, the methyl groups assume the paddle conformation, having all methyl groups close to the oxygen atom. In 11, the most stable rotamer is similar to that in 9. In the most stable rotamer of 12, all methyl groups are far from the selenium atom.