An ab initio and MNDO-d SCF–MO computational study of the extrusion reactions of R2I–F iodine(III) via dimeric, trimeric and tetrameric transition states †

2000 ◽  
pp. 2158-2161 ◽  
Author(s):  
Sonsoles Martín-Santamaría ◽  
Michael A. Carroll ◽  
Victor W. Pike ◽  
Henry S. Rzepa ◽  
David A. Widdowson
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Transition States

An ab initio study of conformations and sigmatropic shifts in triazene and its mono-, di-, and trimethyl derivatives

2002 ◽  
Vol 80 (5) ◽  
pp. 447-454 ◽  
Author(s):  
Cory C Pye ◽  
Keith Vaughan ◽  
Julie F Glister
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Transition States ◽  
Steric Interaction ◽  
Ab Initio Study ◽  
Proton Shift

A computational study of triazene, methyltriazene, dimethyltriazene, and trimethyltriazene is presented. A number of different conformers are analyzed and rationalized using hyperconjugation and steric interaction arguments. The transition states for rotation, inversion, and proton and methyl shifts (including water-mediated) are found and the barriers determined.Key words: triazene, ab initio, methyltriazene, 1,3-proton shift.

An ab initio study of 1,5-suprafacial shifts in 5-substituted 1,3-cyclopentadienes

2005 ◽  
Vol 83 (9) ◽  
pp. 1299-1305 ◽  
Author(s):  
Cory C Pye ◽  
Raymond A Poirier
Keyword(s):  
Ab Initio ◽  
Activation Barrier ◽  
Computational Study ◽  
Transition States ◽  
Ab Initio Study ◽  
Group 14 ◽  
Carbon Framework

A computational study of the degenerate 1,5-suprafacial migration of the 5-substituted cyclopentadienes is presented. The substituents considered are the Group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The geometry of most transition states are remarkably similar in the carbon framework. The activation barrier to migration was shown to correlate well with a dimensionless "stretching" parameter, especially at the MP2 level.Key words: 5-substituted 1,3-cyclopentadiene, 1,2-haptotropic shift, 1,5-suprafacial shift, ab initio, transition states.

An ab initio study of model triazene-based anticancer agents

2010 ◽  
Vol 88 (8) ◽  
pp. 709-715 ◽  
Author(s):  
Katherine G. Doucet ◽  
Julie F. Glister ◽  
Cory C. Pye
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Anticancer Agents ◽  
Computational Study ◽  
Transition States ◽  
Ab Initio Study

A computational study of a series of model triazene-based anticancer agents based on methyl- and amidyl-substituted 5-(1-triazenyl)imidazoles has been carried out, including the drugs Dacarbazine, Temozolomide, and Mitozolomide. A number of different conformers are analyzed. The transition states for the gas-phase and water-mediated triazene tautomerization reaction are found and the barriers are determined.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

[3,3] Sigmatropic Rearrangement of Some Fluorinated 1,5-Hexadienes

2002 ◽  
Vol 67 (10) ◽  
pp. 1517-1532 ◽  
Author(s):  
William R. Dolbier ◽  
Keith W. Palmer ◽  
Feng Tian ◽  
Piotr Fiedorow ◽  
Andrzej Zaganiaczyk ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Transition States ◽  
Activation Parameters ◽  
Sigmatropic Rearrangement ◽  
Semiempirical Methods ◽  
Cope Rearrangement ◽  
Computational Studies ◽  
Stepwise Mechanism ◽  
Radical Intermediates

Fluorine atoms incorporated into 1,5-hexadiene molecule should influence the kinetic as well as the thermodynamic parameters of [3,3] sigmatropic rearrangement (Cope rearrangement). Within few decades is has been documented that this transformation proceeds in a concerted manner, rather than stepwise with some radical intermediates involved. Few new terminally fluorinated 1,5-hexadienes (compounds 3, 5A, 7, 9 and 5B) have been synthesized. The activation parameters of rearrangement have been determined and compared with those known for hydrocarbon analogues. While systems developing chair-like transition states (compounds 3 and 5) showed close similarity with hydrocarbon analogues (compound 1), those developing boat-like transition states (compounds 7, 9 and 5B) may proceed through radical stepwise mechanism. Computational studies of the transition states were carried out, showing that only ab initio methods (MP2 and especially DFT) can give approximate correlation with experimental data, whereas in the case of hydrocarbon analogues even simple semiempirical methods (AM1) were reliable enough to reproduce experimental results.

Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis

2016 ◽  
Vol 28 (2) ◽  
pp. 327-331 ◽  
Author(s):  
Jessica P. Morgan ◽  
Holly M. Weaver-Guevara ◽  
Ryan W. Fitzgerald ◽  
Azaline Dunlap-Smith ◽  
Arthur Greenberg
Keyword(s):  
Ab Initio ◽  
Computational Study
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