Applications of molecular orbital theory to the interpretation of mass spectra. Prediction of primary fragmentation sites in organic molecules

1973 ◽  
Vol 7 (11) ◽  
pp. 1241-1251 ◽  
Author(s):  
Gilda Loew ◽  
Michael Chadwick ◽  
Dennis Smith
Keyword(s):  
Molecular Orbital ◽  
Mass Spectra ◽  
Organic Molecules ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Primary Fragmentation

Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups

1972 ◽  
Vol 25 (8) ◽  
pp. 1601 ◽  
Author(s):  
L Radom ◽  
WA Lathan ◽  
WJ Hehre ◽  
JA Pople
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Internal Rotation ◽  
Molecular Orbital ◽  
Organic Molecules ◽  
Experimental Information ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Moderate Agreement ◽  
Theoretical Results

Ab initio molecular orbital theory is used to study internal rotation in 20 organic molecules of the types X-Y, X-CH2-Y, X-SH-Y, X-O-Y, and X-CO-Y-where X and Y are methyl, amino, hydroxy, or formyl groups. In some of these molecules, internal rotation about two bonds is possible. The theoretical results are generally in moderate agreement with available experimental data and, in addition, lead to a number of predictions for molecules for which experimental information is lacking.

Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory

1989 ◽  
Author(s):  
Alfred B. Anderson ◽  
Paul Shiller ◽  
Eugene A. Zarate ◽  
Claire A. Tessier-Youngs ◽  
Wiley J. Youngs
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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