ChemInform Abstract: EFFECTS OF ALKYL GROUPS ON ACIDITIES AND BASICITIES IN THE GAS PHASE, AN AB INITIO MOLECULAR ORBITAL STUDY

1975 ◽  
Vol 6 (17) ◽  
Author(s):  
LEO RADOM
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Alkyl Groups

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.

Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution

1993 ◽  
Vol 89 (15) ◽  
pp. 2631-2635 ◽  
Author(s):  
Neil A. Burton ◽  
Shirley S-L. Chiu ◽  
Mark M. Davidson ◽  
Darren V. S. Green ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study
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