FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2057201711> ?p ?o ?g. }

• W2057201711 endingPage "1324" @default.
• W2057201711 startingPage "1316" @default.
• W2057201711 abstract "Density functional theory calculations were performed at the B3LYP/6-311++G(d,p) level to systematically explore the geometrical multiplicity and binding strength for the complexes formed by alkaline and alkaline earth metal cations, viz. Li+, Na+, K+, Be2+, Mg2+, and Ca2+ (Mn+, hereinafter), with 2-(3′-hydroxy-2′-pyridyl)benzoxazole. A total of 60 initial structures were designed and optimized, of which 51 optimized structures were found, which could be divided into two different types: monodentate complexes and bidentate complexes. In the cation-heteroatom complex, bidentate binding is generally stronger than monodentate binding, and of which the bidentate binding with five-membered ring structure has the strongest interaction. Energy decomposition revealed that the total binding energies mainly come from electrostatic interaction for alkaline metal ion complexes and orbital interaction energy for alkaline earth metal ion complex. In addition, the electron localization function analysis show that only the BeO and BeN bond are covalent character, and others are ionic character. © 2012 Wiley Periodicals, Inc." @default.
• W2057201711 created "2016-06-24" @default.
• W2057201711 creator A5018910386 @default.
• W2057201711 creator A5021303925 @default.
• W2057201711 creator A5047624004 @default.
• W2057201711 creator A5056003310 @default.
• W2057201711 creator A5072036068 @default.
• W2057201711 creator A5078251883 @default.
• W2057201711 creator A5080005136 @default.
• W2057201711 date "2012-07-20" @default.
• W2057201711 modified "2023-10-15" @default.
• W2057201711 title "Effect of metal cations [Li+ , Na+ , K+ , Be2+ , Mg2+ , and Ca2+ ] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation" @default.
• W2057201711 cites W105839754 @default.
• W2057201711 cites W1973374100 @default.
• W2057201711 cites W1981377787 @default.
• W2057201711 cites W1984549819 @default.
• W2057201711 cites W1987073869 @default.
• W2057201711 cites W1996354542 @default.
• W2057201711 cites W1996564131 @default.
• W2057201711 cites W1997628065 @default.
• W2057201711 cites W1998213258 @default.
• W2057201711 cites W2000715889 @default.
• W2057201711 cites W2007780449 @default.
• W2057201711 cites W2009673306 @default.
• W2057201711 cites W2023271753 @default.
• W2057201711 cites W2053623376 @default.
• W2057201711 cites W2057498100 @default.
• W2057201711 cites W2060520505 @default.
• W2057201711 cites W2069769758 @default.
• W2057201711 cites W2074296706 @default.
• W2057201711 cites W2084569113 @default.
• W2057201711 cites W2085144660 @default.
• W2057201711 cites W2089979513 @default.
• W2057201711 cites W2093914988 @default.
• W2057201711 cites W2097005084 @default.
• W2057201711 cites W2132525235 @default.
• W2057201711 cites W2135634399 @default.
• W2057201711 cites W2143981217 @default.
• W2057201711 cites W2148941593 @default.
• W2057201711 cites W2165296941 @default.
• W2057201711 doi "https://doi.org/10.1002/qua.24286" @default.
• W2057201711 hasPublicationYear "2012" @default.
• W2057201711 type Work @default.
• W2057201711 sameAs 2057201711 @default.
• W2057201711 citedByCount "1" @default.
• W2057201711 countsByYear W20572017112017 @default.
• W2057201711 crossrefType "journal-article" @default.
• W2057201711 hasAuthorship W2057201711A5018910386 @default.
• W2057201711 hasAuthorship W2057201711A5021303925 @default.
• W2057201711 hasAuthorship W2057201711A5047624004 @default.
• W2057201711 hasAuthorship W2057201711A5056003310 @default.
• W2057201711 hasAuthorship W2057201711A5072036068 @default.
• W2057201711 hasAuthorship W2057201711A5078251883 @default.
• W2057201711 hasAuthorship W2057201711A5080005136 @default.
• W2057201711 hasConcept C121332964 @default.
• W2057201711 hasConcept C145148216 @default.
• W2057201711 hasConcept C147597530 @default.
• W2057201711 hasConcept C152365726 @default.
• W2057201711 hasConcept C178516000 @default.
• W2057201711 hasConcept C178790620 @default.
• W2057201711 hasConcept C179104552 @default.
• W2057201711 hasConcept C180577832 @default.
• W2057201711 hasConcept C184779094 @default.
• W2057201711 hasConcept C185592680 @default.
• W2057201711 hasConcept C20950531 @default.
• W2057201711 hasConcept C2182769 @default.
• W2057201711 hasConcept C2778047396 @default.
• W2057201711 hasConcept C2780378348 @default.
• W2057201711 hasConcept C544153396 @default.
• W2057201711 hasConcept C62715864 @default.
• W2057201711 hasConcept C8010536 @default.
• W2057201711 hasConcept C93282013 @default.
• W2057201711 hasConceptScore W2057201711C121332964 @default.
• W2057201711 hasConceptScore W2057201711C145148216 @default.
• W2057201711 hasConceptScore W2057201711C147597530 @default.
• W2057201711 hasConceptScore W2057201711C152365726 @default.
• W2057201711 hasConceptScore W2057201711C178516000 @default.
• W2057201711 hasConceptScore W2057201711C178790620 @default.
• W2057201711 hasConceptScore W2057201711C179104552 @default.
• W2057201711 hasConceptScore W2057201711C180577832 @default.
• W2057201711 hasConceptScore W2057201711C184779094 @default.
• W2057201711 hasConceptScore W2057201711C185592680 @default.
• W2057201711 hasConceptScore W2057201711C20950531 @default.
• W2057201711 hasConceptScore W2057201711C2182769 @default.
• W2057201711 hasConceptScore W2057201711C2778047396 @default.
• W2057201711 hasConceptScore W2057201711C2780378348 @default.
• W2057201711 hasConceptScore W2057201711C544153396 @default.
• W2057201711 hasConceptScore W2057201711C62715864 @default.
• W2057201711 hasConceptScore W2057201711C8010536 @default.
• W2057201711 hasConceptScore W2057201711C93282013 @default.
• W2057201711 hasFunder F4320321001 @default.
• W2057201711 hasFunder F4320322843 @default.
• W2057201711 hasIssue "9" @default.
• W2057201711 hasLocation W20572017111 @default.
• W2057201711 hasOpenAccess W2057201711 @default.
• W2057201711 hasPrimaryLocation W20572017111 @default.
• W2057201711 hasRelatedWork W1952948855 @default.
• W2057201711 hasRelatedWork W1982734062 @default.

• next