Quantum chemical and matrix-IR characterization of CH3CN-BCl3: a complex with two distinct minima along the B-N bond potential

We have characterized the structural and energetic properties of CH3CN-BCl3via computations and matrix-IR spectroscopy. We find two equilibrium structures of the complex via computations. At the MP2/aug-cc-pVTZ level, the global minimum energy structure has a B-N distance of 1.601 Å, and a binding e...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2014-08, Vol.16 (31), p.16480-16491
Hauptverfasser:	Wrass, John P, Sadowsky, Daniel, Bloomgren, Kaitlin M, Cramer, Christopher J, Phillips, James A
Format:	Artikel
Sprache:	eng
Schlagworte:	Boranes - chemistry Chlorides - chemistry Cyanides - chemistry Quantum Theory Spectrophotometry, Infrared - methods
Online-Zugang:	Volltext
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