FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994906002> ?p ?o ?g. }

• W1994906002 endingPage "5699" @default.
• W1994906002 startingPage "5691" @default.
• W1994906002 abstract "Complexation of methyl-glycine-amide functionalized thiacalix[4]arene with K+ and Ag+ has been studied using density functional theory (DFT) in the gas phase. To account for the conformational possibilities of the ligand, the free ligand and its potassium complexes were subjected to global minima searches on the molecular mechanics (MM) level of theory with the OPLS (optimized potentials for liquid simulations) force field. For the free ligand, the order of the energies and geometries of the ligand conformers is in agreement between MM and DFT; however, the position of K+ in the ligand’s cavity was predicted differently by these methods. Hydrogen bonding of amide hydrogens in the ligands’ podand arms was found to take place predominantly with the ether oxygens of the same arm rather than the other arms’ carbonyls. According to DFT calculations, the silver cation preferred to coordinate with one sulfur bridge and three carbonyl groups, whereas potassium cation favored interaction with the four carbonyl oxygens of the podand amide arms. Neither cation preferred the N-mode of coordination. For all obtained conformers, intramolecular hydrogen bonds disfavor complexation, increasing the preorganizational energy to be paid." @default.
• W1994906002 created "2016-06-24" @default.
• W1994906002 creator A5003496334 @default.
• W1994906002 creator A5036370928 @default.
• W1994906002 creator A5045365585 @default.
• W1994906002 creator A5083726016 @default.
• W1994906002 date "2009-04-20" @default.
• W1994906002 modified "2023-09-25" @default.
• W1994906002 title "Modeling K⁺ and Ag⁺ Complexation by Thiacalix[4]arene Amides Using DFT: The Role of Intramolecular Hydrogen Bonding" @default.
• W1994906002 cites W1964786762 @default.
• W1994906002 cites W1964886107 @default.
• W1994906002 cites W1971251199 @default.
• W1994906002 cites W1974958677 @default.
• W1994906002 cites W1975763898 @default.
• W1994906002 cites W1978705163 @default.
• W1994906002 cites W1981368803 @default.
• W1994906002 cites W1994253622 @default.
• W1994906002 cites W2005411329 @default.
• W1994906002 cites W2006328906 @default.
• W1994906002 cites W2011034778 @default.
• W1994906002 cites W2013785414 @default.
• W1994906002 cites W2015426152 @default.
• W1994906002 cites W2017752590 @default.
• W1994906002 cites W2018364022 @default.
• W1994906002 cites W2023433677 @default.
• W1994906002 cites W2050539857 @default.
• W1994906002 cites W2054699758 @default.
• W1994906002 cites W2062845464 @default.
• W1994906002 cites W2067231967 @default.
• W1994906002 cites W2067960652 @default.
• W1994906002 cites W2070283756 @default.
• W1994906002 cites W2077911241 @default.
• W1994906002 cites W2082740860 @default.
• W1994906002 cites W2083193601 @default.
• W1994906002 cites W2092612384 @default.
• W1994906002 cites W2111077296 @default.
• W1994906002 cites W2122199548 @default.
• W1994906002 cites W2130165753 @default.
• W1994906002 cites W2137288406 @default.
• W1994906002 cites W2144319281 @default.
• W1994906002 cites W2153453827 @default.
• W1994906002 cites W2165001513 @default.
• W1994906002 cites W2774375064 @default.
• W1994906002 cites W2949332318 @default.
• W1994906002 cites W2950650309 @default.
• W1994906002 cites W3145025139 @default.
• W1994906002 cites W34372633 @default.
• W1994906002 cites W4210991126 @default.
• W1994906002 cites W4252026601 @default.
• W1994906002 doi "https://doi.org/10.1021/jp810947g" @default.
• W1994906002 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19378959" @default.
• W1994906002 hasPublicationYear "2009" @default.
• W1994906002 type Work @default.
• W1994906002 sameAs 1994906002 @default.
• W1994906002 citedByCount "18" @default.
• W1994906002 countsByYear W19949060022012 @default.
• W1994906002 countsByYear W19949060022013 @default.
• W1994906002 countsByYear W19949060022014 @default.
• W1994906002 countsByYear W19949060022016 @default.
• W1994906002 countsByYear W19949060022017 @default.
• W1994906002 countsByYear W19949060022019 @default.
• W1994906002 countsByYear W19949060022020 @default.
• W1994906002 countsByYear W19949060022021 @default.
• W1994906002 crossrefType "journal-article" @default.
• W1994906002 hasAuthorship W1994906002A5003496334 @default.
• W1994906002 hasAuthorship W1994906002A5036370928 @default.
• W1994906002 hasAuthorship W1994906002A5045365585 @default.
• W1994906002 hasAuthorship W1994906002A5083726016 @default.
• W1994906002 hasConcept C112887158 @default.
• W1994906002 hasConcept C116569031 @default.
• W1994906002 hasConcept C147597530 @default.
• W1994906002 hasConcept C152365726 @default.
• W1994906002 hasConcept C170493617 @default.
• W1994906002 hasConcept C178790620 @default.
• W1994906002 hasConcept C185592680 @default.
• W1994906002 hasConcept C18705241 @default.
• W1994906002 hasConcept C2778439535 @default.
• W1994906002 hasConcept C32909587 @default.
• W1994906002 hasConcept C55493867 @default.
• W1994906002 hasConcept C71240020 @default.
• W1994906002 hasConcept C75079739 @default.
• W1994906002 hasConcept C8010536 @default.
• W1994906002 hasConceptScore W1994906002C112887158 @default.
• W1994906002 hasConceptScore W1994906002C116569031 @default.
• W1994906002 hasConceptScore W1994906002C147597530 @default.
• W1994906002 hasConceptScore W1994906002C152365726 @default.
• W1994906002 hasConceptScore W1994906002C170493617 @default.
• W1994906002 hasConceptScore W1994906002C178790620 @default.
• W1994906002 hasConceptScore W1994906002C185592680 @default.
• W1994906002 hasConceptScore W1994906002C18705241 @default.
• W1994906002 hasConceptScore W1994906002C2778439535 @default.
• W1994906002 hasConceptScore W1994906002C32909587 @default.
• W1994906002 hasConceptScore W1994906002C55493867 @default.
• W1994906002 hasConceptScore W1994906002C71240020 @default.
• W1994906002 hasConceptScore W1994906002C75079739 @default.
• W1994906002 hasConceptScore W1994906002C8010536 @default.
• W1994906002 hasIssue "19" @default.
• W1994906002 hasLocation W19949060021 @default.

• next