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

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.

[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

An ab initio computational study of thiamin synthesis from gaseous reactants of the interstellar medium

2006 ◽  
Vol 121 (3) ◽  
pp. 185-193 ◽  
Author(s):  
Nigel Aylward
Keyword(s):  
Interstellar Medium ◽  
Ab Initio ◽  
Computational Study

Computational Study on Conformational Features of Protonated 5H,7H-Dibenzo- [b,g][1,5]dithiocin Oxides by ab initio MO Calculations

Heterocycles ◽  
2004 ◽  
Vol 62 (1) ◽  
pp. 235 ◽  
Author(s):  
Katsuo Ohkata ◽  
Keiji Okada ◽  
Masato Tanaka
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Evidence for Phosphorus Bonding in Phosphorus Trichloride–Methanol Adduct: A Matrix Isolation Infrared and ab Initio Computational Study

2015 ◽  
Vol 119 (14) ◽  
pp. 3440-3451 ◽  
Author(s):  
Prasad Ramesh Joshi ◽  
N. Ramanathan ◽  
K. Sundararajan ◽  
K. Sankaran
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Matrix Isolation ◽  
Phosphorus Trichloride

Ab Initio MP2 and Density Functional Theory Computational Study of AcAlaNH2Peptide Hydration: A Bottom-Up Approach

ChemPhysChem ◽  
2014 ◽  
Vol 15 (13) ◽  
pp. 2785-2793 ◽  
Author(s):  
Giuseppe Lanza ◽  
Maria A. Chiacchio
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Bottom Up

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 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 conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

scholarly journals Terpenoids from Neolitsea Dealbata

2008 ◽  
Vol 3 (2) ◽  
pp. 1934578X0800300 ◽  
Author(s):  
Xiujun Wu ◽  
Bernhard Vogler ◽  
Betsy R. Jackes ◽  
William N. Setzer
Keyword(s):  
Ab Initio ◽  
Bark Extract ◽  
Cope Rearrangement ◽  
Phytochemical Investigation ◽  
First Time

A phytochemical investigation of the crude chloroform bark extract of Neolitsea dealbata from Paluma, north Queensland, Australia, revealed the two common triterpenoids, taraxerone and taraxerol, as well as three furanogermacranolide sesquiterpenoids, linderadine, linderalactone, and pseudoneolinderane. These compounds are reported for the first time from this plant. An ab initio investigation (DFT, B3LYP/6-31G* and post HF, MP2/6-31G**) of the Cope rearrangement of linderalactone has been carried out.

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