Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical

2004 ◽  
Vol 300 (1-3) ◽  
pp. 233-238 ◽  
Author(s):  
Evangelos Drougas ◽  
Agnie M Kosmas
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Orbital

Photoelectron Spectroscopic Studies of Some Substituted Borotrans

1987 ◽  
Vol 40 (5) ◽  
pp. 803 ◽  
Author(s):  
JB Peel ◽  
RG Rothwell ◽  
DX Wang
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Spectroscopic Studies ◽  
Photoelectron Spectra ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Phase Measurements ◽  
Dative Bond

The HeI photoelectron spectra of a series of borotrans have been measured. Ab initio molecular orbital calculations using minimum basis sets were performed on the six molecules in this study, by using geometries based on the known structure of the parent borotran, a tricyclic system containing a relatively short B←N dative bond. Temperatures up to 312� were required for the gas-phase measurements and considerable thermal decomposition was observed in two cases. The lowest-energy photoelectron bands are assigned to combinations of oxygen orbitals of the BO3 unit, but the B←N bonding electrons cannot be accurately located in the spectra.

Ab initio molecular orbital study on thermal decomposition of tertiarybutylphosphine

1992 ◽  
Vol 60-61 ◽  
pp. 246-250 ◽  
Author(s):  
Yoshiko Someya Hiraoka ◽  
Masao Mashita ◽  
Tsukasa Tada ◽  
Reiko Yoshimura
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study
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