Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy

1972 ◽  
pp. 308 ◽  
Author(s):  
L. Radom ◽  
W. J. Hehre ◽  
J. A. Pople ◽  
G. L. Carlson ◽  
W. G. Fateley
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Far Infrared ◽  
Molecular Orbital Theory ◽  
Far Infrared Spectroscopy ◽  
Substituted Phenols ◽  
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.

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
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