Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7]

ChemPhysChem ◽  
2017 ◽  
Vol 18 (16) ◽  
pp. 2162-2170 ◽  
Author(s):  
Debdutta Chakraborty ◽  
Ranjita Das ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Diels Alder

scholarly journals Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7]

ChemPhysChem ◽  
2017 ◽  
Vol 18 (16) ◽  
pp. 2136-2136
Author(s):  
Debdutta Chakraborty ◽  
Ranjita Das ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Diels Alder

Systematic Comparisons between Broken Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices:  A Case Study of the Diels−Alder Reactions†

2003 ◽  
Vol 107 (5) ◽  
pp. 682-694 ◽  
Author(s):  
Hiroshi Isobe ◽  
Yu Takano ◽  
Yasutaka Kitagawa ◽  
Takashi Kawakami ◽  
Syusuke Yamanaka ◽  
...  
Keyword(s):  
Transition States ◽  
Diels Alder ◽  
Broken Symmetry

scholarly journals A Bond Bundle Case Study of Diels-Alder Catalysis Using Oriented Electric Fields

2022 ◽  
Author(s):  
Timothy Wilson ◽  
Mark Eberhart
Keyword(s):  
Electric Field ◽  
Charge Density ◽  
Electric Fields ◽  
Chemical Reactions ◽  
Catalytic Effect ◽  
Reaction Pathway ◽  
Three Dimensional ◽  
Atomic Charge ◽  
Diels Alder

Bond bundles are chemical bonding regions, analogous to Bader atoms, uniquely defined according to the topology of the gradient bundle condensed charge density, itself obtained by a process of infinitesimal partitioning of the three-dimensional charge density into differential zero-flux surface bounded regions. Here we use bond bundle analysis to investigate the response of the charge density to an oriented electric field in general, and the catalytic effect of such a field on Diels-Alder reactions in particular, which in this case is found to catalyze by allowing the transition state valance bond bundle configuration to be achieved earlier along the reaction pathway. Using precise numerical values, we arrive at the conclusion that chemical reactions and electric field catalysis can be understood in terms of intra-atomic charge density redistribution, i.e., that charge shifts within more so than between atoms account for the making and breaking of bonds.

scholarly journals A Bond Bundle Case Study of Diels-Alder Catalysis Using Oriented Electric Fields

2021 ◽  
Author(s):  
Timothy Wilson ◽  
Mark Eberhart
Keyword(s):  
Electric Field ◽  
Charge Density ◽  
Electric Fields ◽  
Chemical Reactions ◽  
Catalytic Effect ◽  
Reaction Pathway ◽  
Three Dimensional ◽  
Atomic Charge ◽  
Diels Alder

Bond bundles are chemical bonding regions, analogous to Bader atoms, uniquely defined according to the topology of the gradient bundle condensed charge density, itself obtained by a process of infinitesimal partitioning of the three-dimensional charge density into differential zero-flux surface bounded regions. Here we use bond bundle analysis to investigate the response of the charge density to an oriented electric field in general, and the catalytic effect of such a field on Diels-Alder reactions in particular, which in this case is found to catalyze by allowing the transition state valance bond bundle configuration to be achieved earlier along the reaction pathway. Using precise numerical values, we arrive at the conclusion that chemical reactions and electric field catalysis can be understood in terms of intra-atomic charge density redistribution, i.e., that charge shifts within more so than between atoms account for the making and breaking of bonds.

From nature, through chemical synthesis, toward use in agriculture: Oryzoxymycin case study

2009 ◽  
Vol 81 (1) ◽  
pp. 105-112 ◽  
Author(s):  
Regina N. Bwire ◽  
Runner R. Majinda ◽  
Ishmael B. Masesane ◽  
Patrick G. Steel
Keyword(s):  
Amino Acid ◽  
Organic Acids ◽  
Hydrogenation Reaction ◽  
Diels Alder ◽  
Transfer Hydrogenation ◽  
Amino Acid Derivatives ◽  
Oxidation Reactions ◽  
Stereocontrolled Synthesis ◽  
Transfer Hydrogenation Reaction

The Diels-Alder adducts of ethyl (E)-3-nitroacrylate and furan provided a common and versatile template for the stereocontrolled synthesis of an isomer of the natural product oryzoxymycin and polyhydroxylated cyclohexyl β-amino acid derivatives. The strategy for the synthesis of the polyhydroxylated cyclic β-amino acid derivatives involved base-induced fragmentation of the oxanorbornene skeleton and face selective oxidation reactions. A Pd-catalyzed transfer hydrogenation reaction in the presence of organic acids is also described. This reaction is amenable to being enantioselective through use of optical pure chiral organic acids.

Are Charge-Transfer Complexes Intermediates in Diels-Alder Reactions? A Case Study of the Reaction of 1,2-Dimethylenecyclopentane with Tetracyanoethylene

1991 ◽  
Vol 124 (12) ◽  
pp. 2811-2817 ◽  
Author(s):  
Reiner Sustmann ◽  
Hans-Gert Korth ◽  
Ursula Nüchter ◽  
Joana Siangouri-Feulner ◽  
Willi Sicking
Keyword(s):  
Charge Transfer ◽  
Diels Alder ◽  
Charge Transfer Complexes
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