Ab initio molecular orbital theory: a tool for THz spectroscopic investigation

2005 ◽  
Author(s):  
Inke Jones ◽  
Tamath J. Rainsford ◽  
Samuel P. Mickan ◽  
Derek Abbott
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Spectroscopic Investigation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

The Heat of Formation of Formaldimine

1992 ◽  
Vol 45 (1) ◽  
pp. 285 ◽  
Author(s):  
BJ Smith ◽  
JA Pople ◽  
LA Curtiss ◽  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Heat Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Ab initio molecular orbital theory at the G 2 level has been used to predict new values for the heat of formation of formaldimine (CH2=NH): ?Hfº0 = 94 ±10 kJ mol-1 and ?Hfº298 = 86 ±10 kJ mol-1.

The Role of Ylides in the Chlorination of Unsymmetrical Sulfides: An Ab Initio Molecular Orbital Study

2005 ◽  
Vol 58 (2) ◽  
pp. 143
Author(s):  
Michael Potvin ◽  
Belquis Mothana ◽  
Laura Albrecht ◽  
Katherine Valenta Darvesh ◽  
Richard F. Langler
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Organic Sulfides ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital theory has been used to investigate a series of possible chlorosulfonium ylides to assess the potential for ylide intermediacy in the chlorination of organic sulfides. The majority of optimized structures are best viewed as thionium salts. Only ylide structures in which the putative carbanionic centre bears a powerful anion stabilizer (e.g. cyano or carbomethoxy) survive optimization.

An ab initio molecular orbital theory for chemisorption: H on metals

1991 ◽  
Vol 251-252 ◽  
pp. A363
Author(s):  
F.J. García-Vidal ◽  
A. Martín-Rodero ◽  
F. Flores
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory

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.

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