Gas-phase rate coefficients for the reactions of O(3P), S(3P), Se(3P), and Te(3P) with alkenes: Application of perturbation frontier molecular orbital theory, correlations, and structure-activity relations (SARs)

2006 ◽  
Vol 38 (5) ◽  
pp. 351-356 ◽  
Author(s):  
Christian Pfrang ◽  
Martin D. King ◽  
Carlos E. Canosa-Mas ◽  
Richard P. Wayne
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Rate Coefficients ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Structure Activity ◽  
Structure Activity Relations

Conformations of vinyl formate and vinyl acetate

1976 ◽  
Vol 29 (3) ◽  
pp. 581 ◽  
Author(s):  
MJ Aroney ◽  
EAW Bruce ◽  
IG John ◽  
L Radom ◽  
GLD Ritchie
Keyword(s):  
Carbon Tetrachloride ◽  
Ab Initio ◽  
Gas Phase ◽  
Vinyl Acetate ◽  
Molecular Orbital ◽  
Dipole Moments ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Theoretical Predictions ◽  
Kerr Constants

Ab initio molecular orbital theory has been used to deduce the preferred gas-phase conformations of vinyl formate and vinyl acetate. In addition, experimental dipole moments (1030μ/Cm) and molar Kerr constants (1027mK/m5 V-2 mol-1) at 25�C are reported for both molecules as solutes in carbon tetrachloride: vinyl formate (5.07, + 48.1) and vinyl acetate (5.70, + 3.8). The preferred solution-state conformations indicated by the analysis of these results are shown to be consistent with the theoretical predictions.

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

2013 ◽  
Vol 15 (34) ◽  
pp. 14465 ◽  
Author(s):  
Vincent Tognetti ◽  
Christophe Morell ◽  
Paul W. Ayers ◽  
Laurent Joubert ◽  
Henry Chermette
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Dual Descriptor
Sign in / Sign up

Export Citation Format

Share Document