Alkali Metal-Ion Binding by a Model Macrocycle Containing a C-I···N Halogen Bonded Network: A DFT Study of C-I···M+ and N···M+ Binding Interactions, M+ = Li+, Na+, K+, and Rb+

Inorganics, Год журнала: 2024, Номер 12(6), С. 161 - 161

Опубликована: Июнь 6, 2024

The complexation of an alkali metal ion by a model macrocycle is examined using the M05-2X/DGDZVP DFT method. built connecting three cyclopenta[b]pyrrole motifs with alternating acetylene and ethylene linkages. Replacing one C-H bonds in each motif C-I bond allows for formation intramolecular C-I···N halogen bonds. Two distinct binding modes were found ion. In mode, occurs solely iodine atoms, via I···M+ interactions, while maintaining integrity energies are range −66 to −35 kcal/mol. other includes nitrogen atom as well, −71 −38 this network weakened. presence strength interactions further AIM NBO calculations. Lastly, geometries transition state structures linking less stable more complexes obtained, their calculated Gibbs free energy barriers 1.6 1.9

Язык: Английский

Comprehensive Strategies for the Synthesis of 1,3-Enyne Derivatives

Synthesis, Год журнала: 2024, Номер unknown

Опубликована: Май 1, 2024

Abstract The synthesis of 1,3-enyne has widespread appeal in organic due to their proven adaptability as intermediates routes compounds significant biological and material interest. A variety methods have been designed formulate 1,3-enynes from diverse substrates, such alkynes, 1,3-diynes, alkynyl-substituted cyclopropanes, propargyl alcohols. This review covers the utilizing homo- cross-coupling nucleophilic metal/acid-induced cyclopropane ring opening, rearrangement/dehydration key concern procedures starting alkynes 1,3-diynes is management regio-, stereo-, and, where fitting, chemoselectivity. In contrast, cyclopropyl opening nucleophile orientation determines formed. Efficient for broad selective are highlighted specific examples given demonstrate efficacy these processes. 1 Introduction Scope 2 Synthesis 2.1 1,3-Enynes Alkynes 2.1.1 Metal-Catalyzed Cross-Coupling/Additions with Alkenes or Vinyl Aryl Halides 2.1.1.1 Palladium Catalysis 2.1.1.2 Rhodium 2.1.1.3 Copper 2.1.1.4 I ron 2.1.1.5 Nickel 2.1.1.6 Miscellaneous 2.2 Enynes Propargyl Alcohols 2.3 Metal/Acid-Catalyzed Ring Opening Cyclopropanes 3 Conclusion

Язык: Английский