The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia: An ab initio molecular dynamics study

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Silke Reinhardt
  • Christel M. Marian
  • Irmgard Frank

Externe Organisationen

  • Fraunhofer-Institut für Angewandte Informationstechnik (FIT)
  • Rheinische Friedrich-Wilhelms-Universität Bonn
  • Ludwig-Maximilians-Universität München (LMU)
  • GMD - Forschungszentrum Informationstechnik GmbH
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)3683-3685
Seitenumfang3
FachzeitschriftAngewandte Chemie - International Edition
Jahrgang40
Ausgabenummer19
PublikationsstatusVeröffentlicht - 1 Okt. 2001
Extern publiziertJa

Abstract

Contrary of concerted two-step mechanism in the gas phase, the ammonolysis of boron trichloride in excess ammonia in the liquid phase follows an ionic three-step mechanism, according to a Car-Parrinello molecular dynamics investigation The pair of electron pair in the N-H bound becomes a lone electron pair on the N atom, Whereas the electrons in the B-Cl bond leave the ionic intermediate together with the Cl atom.

ASJC Scopus Sachgebiete

Zitieren

The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia: An ab initio molecular dynamics study. / Reinhardt, Silke; Marian, Christel M.; Frank, Irmgard.
in: Angewandte Chemie - International Edition, Jahrgang 40, Nr. 19, 01.10.2001, S. 3683-3685.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Reinhardt S, Marian CM, Frank I. The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia: An ab initio molecular dynamics study. Angewandte Chemie - International Edition. 2001 Okt 1;40(19):3683-3685. doi: 10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q
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