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Theoretica chimica acta

, Volume 24, Issue 4, pp 307–316 | Cite as

The electronic structures and energies of borazine, boronimide and dimeric boronimide

  • D. R. Armstrong
  • D. T. Clark
Commentationes

Abstract

The electronic energies and structures of two proposed models of borazine have been examined byab initio calculations using Gaussian-Type atomic orbitals. It is found that the planarD 3h model is energetically preferred. The electronic population analysis reveals that nitrogen and boron atoms in borazine possess a negative and positive charge, respectively. Calculations have also been performed on boronimide and dimeric boronimide. The trimerisation and dimerisation energy of boronimide is calculated to be −193.8 kcal/mole and −63.3 kcal/mole respectively. The reorganisation energy of boronimide in various configurations is obtained and used to discuss the energetics of formation of borazine and dimeric boronimide.

Keywords

Nitrogen Physical Chemistry Inorganic Chemistry Organic Chemistry Boron 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Zusammenfassung

Unter Benutzung Gaußscher Atomorbitale wurden die Elektronenenergien und Strukturen zweier vorgeschlagener Modelle von Borazin mitab inito-Rechnungen untersucht. Man fand, daß das ebeneD 3h -Modell energetisch bevorzugt wird. Die Analyse der Elektronenbesetzung ergibt für Stickstoff- und Boratome im Borazin eine negative bzw. positive Ladung. Berechnungen wurden auch durchgeführt für Borimid und dimeres Borimid. Die Trimerisations- und Dimerisationsenergie von Borimid ergab sich zu −193,8 kcal/Mol bzw. −63,3 kcal/Mol. Die Umlagerungsenergie von Borimid in verschiedenen Konfigurationen wird berechnet und zur Diskussion der Bildungsenergien von Borazin und dimerem Borimid benutzt.

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Copyright information

© Springer-Verlag 1972

Authors and Affiliations

  • D. R. Armstrong
    • 1
  • D. T. Clark
    • 2
  1. 1.Department of Pure and Applied ChemistryUniversity of StrathclydeGlasgow, C. 1
  2. 2.Department of ChemistryThe UniversityDurham

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