Controlled Synthesis of α-Allenic Ester and Spiro Ketone Derivatives from Tailored α-Substituted Cycloalkanones Through Cascade Reactions: Exploring the Possible Reaction Pathways by Means of Semiempirical MO Calculations

2005 ◽  
Vol 2005 (20) ◽  
pp. 4346-4358 ◽  
Author(s):  
Antonio J. Mota ◽  
Aurélie Klein ◽  
Florence Wendling ◽  
Alain Dedieu ◽  
Michel Miesch
Keyword(s):  
Cascade Reactions ◽  
Reaction Pathways ◽  
Controlled Synthesis ◽  
Mo Calculations ◽  
Semiempirical Mo Calculations

scholarly journals The application of the CSB to the prediction of single step reactions and reaction pathways

2004 ◽  
Vol 2 (4) ◽  
pp. 598-616 ◽  
Author(s):  
Grażyna Nowak ◽  
Grzegorz Fic
Keyword(s):  
Combinatorial Chemistry ◽  
Common Sense ◽  
Cascade Reactions ◽  
Single Step ◽  
Model Reaction ◽  
Reaction Pathways ◽  
Chemical Transformations ◽  
Step Process ◽  
Step Procedure ◽  
Selective Generation

AbstractApplications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of solutions.

Regiochemistry of the Condensation of 2-Aroyl-cyclohexanones and 2-Cyanoacetamide: 13C-Labeling Studies and Semiempirical MO Calculations

2012 ◽  
Vol 77 (17) ◽  
pp. 7355-7363 ◽  
Author(s):  
Oscar P. J. van Linden ◽  
Maikel Wijtmans ◽  
Luc Roumen ◽  
Lonneke Rotteveel ◽  
Rob Leurs ◽  
...  
Keyword(s):  
Mo Calculations ◽  
13C Labeling ◽  
Semiempirical Mo Calculations

New Macrocyclic Ligands. XI. Synthesis, X-Ray Structure and Computational Studies of a New N2O4S2-Heteroatom Cage

2000 ◽  
Vol 53 (9) ◽  
pp. 799 ◽  
Author(s):  
Ian M. Atkinson ◽  
David C. R. Hockless ◽  
Leonard F. Lindoy ◽  
Owen A. Matthews ◽  
George V. Meehan ◽  
...  
Keyword(s):  
Single Crystals ◽  
Structure Determination ◽  
Macrocyclic Ligands ◽  
Computational Studies ◽  
Mo Calculations ◽  
X Ray ◽  
Semiempirical Mo Calculations ◽  
Cage Molecule ◽  
Helical Configuration

The synthesis and single-crystal X-ray structure determination of a new cage molecule containing four oxygen, two sulfur, and two nitrogen heteroatoms are described. The structure determination shows that a twist occurs about each (tribenzyl) nitrogen bridgehead so that an overall helical configuration within putative quasi-2 symmetry is generated; both nitrogens have their lone pairs orientatedexo. Single crystals of this compound are homochiral. Semiempirical MO calculations have been used to probe the topological rigidity of this system relative to the more symmetrical analogue incorporating six oxygen and two nitrogen heteroatoms reported previously. The introduction of the sulfur atoms appears to restrict the facile interconversion between enantiomers that was predicted for the N2O6-analogue mentioned above. The implications of the structure for the design of larger cages are discussed.

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