Substituent effects in mass spectrometry—II. The effect of substituents on the dissociation ofpara andmeta disubstituted benzenes

1972 ◽  
Vol 6 (12) ◽  
pp. 1377-1382 ◽  
Author(s):  
F. Benoit
Keyword(s):  
Mass Spectrometry ◽  
Substituent Effects ◽  
Effect Of Substituents

Electronic substituent effects in the electron impact mass spectrometry of 2-(arylazo)-4-phenylphenols

2005 ◽  
Vol 19 (18) ◽  
pp. 2563-2568 ◽  
Author(s):  
Guadalupe Pérez-Caballero ◽  
Federico Jiménez-Cruz ◽  
Pablo Hernández Matamoros ◽  
José Guadalupe García ◽  
Fernando Cortés-Guzmán ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electron Impact ◽  
Substituent Effects ◽  
Electron Impact Mass Spectrometry ◽  
Electron Impact Mass ◽  
Impact Mass

Substituent effects in mass spectrometry

1968 ◽  
pp. 837 ◽  
Author(s):  
R. Graham Cooks ◽  
Robert S. Ward ◽  
Ian Howe ◽  
Dudley H. Williams
Keyword(s):  
Mass Spectrometry ◽  
Substituent Effects

Substituent Effects on the Acidity of Weak Acids. 4. Anilinium Ions

2004 ◽  
Vol 69 (12) ◽  
pp. 2183-2192 ◽  
Author(s):  
Kenneth B. Wiberg
Keyword(s):  
Experimental Studies ◽  
Substituent Effects ◽  
Proton Affinities ◽  
Substituted Anilines ◽  
Group Transfer ◽  
Effect Of Substituents ◽  
Gas Phase Acidity ◽  
Calculated Effect ◽  
Protonated Aniline ◽  
Good Agreement

The gas phase acidity of anilinium ions has been calculated at a number of theoretical levels from B3LYP/6-311++G** to MP2 and CCSD/6-311++G(2dp,2pd). The highest level calculations find anilinium ion and p-protonated aniline to have essentially the same energy, in agreement with experimental studies. They also give a proton affinity for aniline that is in very good agreement with the experimental value. The B3LYP and MP2 calculations are less successful, with B3LYP favoring p-protonation and MP2 favoring N-protonation for aniline. Despite this difficulty, the calculated effect of substituents on the proton affinities of p-substituted anilines that undergo N-protonation agreed well with the experimental data. The effect of substituents on the anilinium ions and on the anilines were examined separately using a series of group transfer reaction.

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