✦ LIBER ✦

Electronic and structural properties of borazine and related molecules

✍ Scribed by Russell J. Boyd; Sai Cheng Choi; Christopher C. Hale

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 512 KB
Volume: 112
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85008-3

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✦ Synopsis

Ab initio SCF >I0 calculations are reported for benzene, s-triazine, borazinc and boroxine. The Laplacian of the charge density and the hlullilien population analysis procedure demonstrate that the dclocalization of the 'IT electrons decreases and rhc polariry of the ring bonds increases substantially as the atoms in the ring become more dissimilar. Several other properties, including distortion of the ring angles. puckering of the ring and nuclear quadrupohu coupling constants, emphasize the different chemical properties within the isoelectronic series.

I. introduction

Borazine, the inorganic analogue of benzene, is similar UI physical properties and structure but chenti-

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