Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid

1970 ◽  
Vol 52 (4) ◽  
pp. 1784-1789 ◽  
Author(s):  
A. C. Hopkinson ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Scf Calculations ◽  
Lcao Mo

Photoelectron spectroscopy and ab initio LCAO MO SCF calculations on thiazyl fluoride

1972 ◽  
Vol 14 (4) ◽  
pp. 525-527 ◽  
Author(s):  
R.L. Dekock ◽  
D.R. Lloyd ◽  
A. Breeze ◽  
G.A.D. Collins ◽  
D.W.J. Cruickshank ◽  
...  
Keyword(s):  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Scf Calculations ◽  
Lcao Mo

An ab initio and ion cyclotron resonance study of the reactions between alkoxide negative ions and silane systems. Stable adduct formation, and nucleophilic displacement reactions

1981 ◽  
Vol 34 (3) ◽  
pp. 519 ◽  
Author(s):  
G Klass ◽  
VC Trenerry ◽  
JC Sheldon ◽  
JH Bowie
Keyword(s):  
Ab Initio ◽  
Negative Ions ◽  
Ion Cyclotron Resonance ◽  
Trigonal Bipyramidal ◽  
Nucleophilic Displacement ◽  
Stable Adduct ◽  
Displacement Reactions ◽  
Scf Calculations ◽  
Hydrogen Scrambling ◽  
Lcao Mo

Ab initio LCAO-MO-SCF calculations suggest that reaction of HO-(or MeO-) with silane should proceed through a stable trigonal bipyramidal adduct. Reaction of alkoxide anions with a variety of alkylsilanes in an i.c.r. spectrometer leads to (i) nucleophilic displacement reactions, (ii) stable adducts, (iii) decomposing adducts which collapse to tetrahedral anions by elimination of a neutral molecule, and (iv) proton abstraction reactions. The nucleophilic displacement reaction between MeO- and Me3SiR has been used to produce a variety of R- species, including the allyl, propargyl and benzyl anions. The reactions of these ions with methyl nitrite have been used to show that (i) the benzyl anion does not undergo benzylic hydrogen/phenyl hydrogen scrambling prior to reaction, (ii) the allyl anion reacts as a symmetrical species, and (iii) that hydrogen scrambling does not occur in the propargyl anion, and that C3H3- may either react as HC≡C-CH2- or -HC=C=CH2.

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