STRUCTURE AND BONDING IN CYCLIC TETRAMERIC SELENIUM NITROGEN AND PHOSPHORUS NITROGEN SYSTEMS - A COMPARATIVE VIEW
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Ab initio calculations have been used to study the relative stabilities of various conformations in the tetrameric cyclic (RSeN)4 and (R2PN)4 systems. The high stability of the tub conformer has been rationalized on the basis of electronic and electrostatic interactions. The orientation of the p orbitals of the nitrogen atoms is crucial to the stability of these ring systems. Compared to other conformers, the tub conformer allows the maximum number of d orbitals of the Se or P atoms to participate in the delocalization. Two important differences between the P-N and Se-N ring systems are the stronger ionic character of the Se-N bonds and the steric effect of the Se lone pair. 1993, American Chemical Society. All rights reserved.