On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition – the case of popular drug molecules interacting with chiral phases

2019 ◽  
Vol 21 (40) ◽  
pp. 22491-22510
Author(s):  
Michał Chojecki ◽  
Dorota Rutkowska-Zbik ◽  
Tatiana Korona
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Chiral Recognition ◽  
Functional Group ◽  
Chiral Discrimination ◽  
Group Symmetry ◽  
Intermolecular Interaction Energy ◽  
Drug Molecules ◽  
Chiral Phases ◽  
Interacting Quantum Atoms

The F-SAPT partitioning of the intermolecular interaction energy, supported with the Interacting-Quantum-Atoms analysis, is a powerful tool for studies of the origin of chiral discrimination within diastereoisomeric complexes of the RR and RS types.

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

2021 ◽  
Vol 154 (13) ◽  
pp. 134106
Author(s):  
Katarzyna Madajczyk ◽  
Piotr S. Żuchowski ◽  
Filip Brzȩk ◽  
Łukasz Rajchel ◽  
Dariusz Kȩdziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Intermolecular Interaction Energy

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former. Corrigendum

2019 ◽  
Vol 75 (12) ◽  
pp. 1952-1952
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camila Capelini ◽  
José Daniel Figueroa Villar ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Intermolecular Interaction Energy ◽  
Acta Cryst ◽  
Energy Calculations

In the paper by Gomes et al. [Acta Cryst. (2019), E75, 1403–1410], there was an error and omission in the author and affiliation list.

scholarly journals Nickel-Catalyzed Three-Component Olefin Reductive Dicarbofunctionalization to Access Highly Functionalized Alkylborates

2020 ◽  
Author(s):  
Xiao-Xu Wang ◽  
Xi Lu ◽  
Shi-Jiang He ◽  
Yao Fu
Keyword(s):  
Natural Products ◽  
Late Stage ◽  
Functional Group ◽  
Coupling Efficiency ◽  
Convergent Synthesis ◽  
Drug Molecules ◽  
Aryl Iodides ◽  
Alkyl Bromides ◽  
Vinyl Boronates ◽  
Convenient Access

We report a three-component olefin reductive dicarbofunctionalization for constructing densely functionalized alkylborates, specifically, nickel-catalyzed reductive dialkylation and alkylarylation of vinyl boronates with a variety of alkyl bromides and aryl iodides. This reaction exhibits good coupling efficiency and excellent functional group compatibility, providing convenient access to the late-stage modification of complex natural products and drug molecules. Combined with versatile alkylborate transformations, this reaction could also find applications in the modular and convergent synthesis of complex, densely functionalized compounds.

ChemInform Abstract: Chiral Discrimination of Fructo-Oligosaccharides Toward Amino Acid Derivatives by Induced-Fitting Chiral Recognition.

ChemInform ◽  
2010 ◽  
Vol 32 (32) ◽  
pp. no-no
Author(s):  
Motohiro Shizuma ◽  
Hiroshi Adachi ◽  
Mishio Kawamura ◽  
Yoshio Takai ◽  
Tokuji Takeda ◽  
...  
Keyword(s):  
Amino Acid ◽  
Chiral Recognition ◽  
Chiral Discrimination ◽  
Amino Acid Derivatives
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