scholarly journals Ab Initio Molecular Orbital Study of the Reactivity of Active Alkyl Groups. VI. Modified Reaction Model for the Elimination Process of Nitrosation Reaction

2005 ◽  
Vol 53 (7) ◽  
pp. 820-825
Author(s):  
Hirohito Ikeda ◽  
Miho Yukawa ◽  
Tokihiro Niiya
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Reaction Model ◽  
Elimination Process ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Alkyl Groups ◽  
Nitrosation Reaction

Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital study

1975 ◽  
Vol 28 (1) ◽  
pp. 1 ◽  
Author(s):  
L Radom
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
On Demand ◽  
Charge Distributions ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Alkyl Groups

Ab initio molecular orbital theory has been used to investigate the acidities and basicities of alcohols (ROH), alkylamines (RNH2) and alkynes (RCCH) (R = Me, Et, isopropyl, t-butyl). In all cases, the acidities and basicities increase in the order R = Me < Et < Pri < But. Analysis of the calculated charge distributions shows that alkyl groups can donate or accept electrons on demand and that the larger alkyl groups examined do this more effectively than the smaller ones.

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