Gas-Phase Synthesis of Boronylallene (H2CCCH(BO)) under Single Collision Conditions: A Crossed Molecular Beams and Computational Study

Autor:	Ralf I. Kaiser, Dorian S. N. Parker, Rodney J. Bartlett, Brad Ganoe, Surajit Maity, Ajith Perera, Stefan Fau
Rok vydání:	2014
Předmět:	Hydrogen Allene Ab initio chemistry.chemical_element Electronic structure Photochemistry Crossed molecular beam chemistry.chemical_compound symbols.namesake chemistry symbols Physical chemistry Molecule Physical and Theoretical Chemistry van der Waals force Boron monoxide
Zdroj:	The Journal of Physical Chemistry A. 118:3810-3819
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp501595n
Popis:	The gas phase reaction between the boron monoxide radical (11BO; X2Σ+) and allene (H2CCCH2; X1A1) was investigated experimentally under single collision conditions using the crossed molecular beam technique and theoretically exploiting ab initio electronic structure and statistical (RRKM) calculations. The reaction was found to follow indirect (complex forming) scattering dynamics and proceeded via the formation of a van der Waals complex (11BOC3H4). This complex isomerized via addition of the boron monoxide radical (11BO; X2Σ+) with the radical center located at the boron atom to the terminal carbon atom of the allene molecule forming a H2CCCH211BO intermediate on the doublet surface. The chemically activated H2CCCH211BO intermediate underwent unimolecular decomposition via atomic hydrogen elimination from the terminal carbon atom holding the boronyl group through a tight exit transition state to synthesize the boronylallene product (H2CCCH11BO) in a slightly exoergic reaction (55 ± 11 kJ mol–1). Statist...
Databáze:	OpenAIRE
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