Details
| Original language | English |
|---|---|
| Pages (from-to) | 3683-3685 |
| Number of pages | 3 |
| Journal | Angewandte Chemie - International Edition |
| Volume | 40 |
| Issue number | 19 |
| Publication status | Published - 1 Oct 2001 |
| Externally published | Yes |
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.
Keywords
- Density functional calculations, Molecular dynamics, Reaction mechanisms, Solvent effects, Solvolysis
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
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In: Angewandte Chemie - International Edition, Vol. 40, No. 19, 01.10.2001, p. 3683-3685.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia
T2 - An ab initio molecular dynamics study
AU - Reinhardt, Silke
AU - Marian, Christel M.
AU - Frank, Irmgard
PY - 2001/10/1
Y1 - 2001/10/1
N2 - 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.
AB - 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.
KW - Density functional calculations
KW - Molecular dynamics
KW - Reaction mechanisms
KW - Solvent effects
KW - Solvolysis
UR - http://www.scopus.com/inward/record.url?scp=0035476485&partnerID=8YFLogxK
U2 - 10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q
DO - 10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q
M3 - Article
AN - SCOPUS:0035476485
VL - 40
SP - 3683
EP - 3685
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
SN - 1433-7851
IS - 19
ER -