Matches in SemOpenAlex for { <https://semopenalex.org/work/W2020402904> ?p ?o ?g. }
- W2020402904 endingPage "190" @default.
- W2020402904 startingPage "184" @default.
- W2020402904 abstract "The complex of squaric acid (3,4-dihydroxy-3-cyclobuten-1,2-dion, H2SQ) with quinuclidine betaine (1-carboxymethyl-1-azabicyclo[2.2.2]octane inner salt, QNB), 1, has been characterized by single-crystal X-ray analysis, FTIR and NMR spectroscopies and by DFT calculations. In the crystal of 1, monoclinic space group P21/n, one proton from H2SQ is transferred to QNB. QNBH+ and HSQ− are linked together by a OH⋯O hydrogen bond of 2.553(2) Å. Two such QNBH+·HSQ− complexes form a centrosymmetric dimer bridged by two OH⋯O bonds of 2.536(2) Å. The FTIR spectrum is consistent with the X-ray results. The structures of monomer QNBH+·HSQ− (1a) and dimer [QNB·H2SQ]2 (2) have been optimized at the B3LYP/6-311++G(d,p) level of theory. Isolated dimer 2 optimized back to a molecular aggregate of H2SQ and QNB. The calculated frequencies for the optimized structure of dimer 2 have been used to explain the frequencies of the experimental FTIR spectrum. The interpretation of 1H and 13C NMR spectra has been based on the calculated GIAO/B3LYP/6-311++G(d,p) magnetic isotropic shielding constants for monomer 1a." @default.
- W2020402904 created "2016-06-24" @default.
- W2020402904 creator A5038667320 @default.
- W2020402904 creator A5042983905 @default.
- W2020402904 creator A5089297923 @default.
- W2020402904 date "2012-12-01" @default.
- W2020402904 modified "2023-09-24" @default.
- W2020402904 title "Centrosymmetric dimer of quinuclidine betaine and squaric acid complex" @default.
- W2020402904 cites W115590359 @default.
- W2020402904 cites W1964277385 @default.
- W2020402904 cites W1979778709 @default.
- W2020402904 cites W1981353016 @default.
- W2020402904 cites W1997313102 @default.
- W2020402904 cites W1998988896 @default.
- W2020402904 cites W2005379132 @default.
- W2020402904 cites W2009761367 @default.
- W2020402904 cites W2023176029 @default.
- W2020402904 cites W2023271753 @default.
- W2020402904 cites W2024988090 @default.
- W2020402904 cites W2030841140 @default.
- W2020402904 cites W2031362480 @default.
- W2020402904 cites W2044855149 @default.
- W2020402904 cites W2049935184 @default.
- W2020402904 cites W2050404793 @default.
- W2020402904 cites W2052442881 @default.
- W2020402904 cites W2056862642 @default.
- W2020402904 cites W2060153452 @default.
- W2020402904 cites W2061871587 @default.
- W2020402904 cites W2062062225 @default.
- W2020402904 cites W2062403992 @default.
- W2020402904 cites W2063309788 @default.
- W2020402904 cites W2064618474 @default.
- W2020402904 cites W2066521068 @default.
- W2020402904 cites W2067707347 @default.
- W2020402904 cites W2077815057 @default.
- W2020402904 cites W2082127420 @default.
- W2020402904 cites W2088152840 @default.
- W2020402904 cites W2088960802 @default.
- W2020402904 cites W2091039887 @default.
- W2020402904 cites W2120956994 @default.
- W2020402904 cites W2122127921 @default.
- W2020402904 cites W2131350133 @default.
- W2020402904 cites W2142681083 @default.
- W2020402904 cites W2143981217 @default.
- W2020402904 cites W2154971885 @default.
- W2020402904 cites W294947021 @default.
- W2020402904 cites W4249875241 @default.
- W2020402904 cites W2090632076 @default.
- W2020402904 doi "https://doi.org/10.1016/j.molstruc.2012.04.028" @default.
- W2020402904 hasPublicationYear "2012" @default.
- W2020402904 type Work @default.
- W2020402904 sameAs 2020402904 @default.
- W2020402904 citedByCount "15" @default.
- W2020402904 countsByYear W20204029042012 @default.
- W2020402904 countsByYear W20204029042013 @default.
- W2020402904 countsByYear W20204029042014 @default.
- W2020402904 countsByYear W20204029042015 @default.
- W2020402904 countsByYear W20204029042017 @default.
- W2020402904 countsByYear W20204029042018 @default.
- W2020402904 countsByYear W20204029042019 @default.
- W2020402904 countsByYear W20204029042022 @default.
- W2020402904 crossrefType "journal-article" @default.
- W2020402904 hasAuthorship W2020402904A5038667320 @default.
- W2020402904 hasAuthorship W2020402904A5042983905 @default.
- W2020402904 hasAuthorship W2020402904A5089297923 @default.
- W2020402904 hasConcept C103319777 @default.
- W2020402904 hasConcept C112887158 @default.
- W2020402904 hasConcept C115624301 @default.
- W2020402904 hasConcept C178790620 @default.
- W2020402904 hasConcept C185592680 @default.
- W2020402904 hasConcept C2778406045 @default.
- W2020402904 hasConcept C2779546866 @default.
- W2020402904 hasConcept C2780051471 @default.
- W2020402904 hasConcept C32909587 @default.
- W2020402904 hasConcept C61276311 @default.
- W2020402904 hasConcept C71240020 @default.
- W2020402904 hasConcept C8010536 @default.
- W2020402904 hasConceptScore W2020402904C103319777 @default.
- W2020402904 hasConceptScore W2020402904C112887158 @default.
- W2020402904 hasConceptScore W2020402904C115624301 @default.
- W2020402904 hasConceptScore W2020402904C178790620 @default.
- W2020402904 hasConceptScore W2020402904C185592680 @default.
- W2020402904 hasConceptScore W2020402904C2778406045 @default.
- W2020402904 hasConceptScore W2020402904C2779546866 @default.
- W2020402904 hasConceptScore W2020402904C2780051471 @default.
- W2020402904 hasConceptScore W2020402904C32909587 @default.
- W2020402904 hasConceptScore W2020402904C61276311 @default.
- W2020402904 hasConceptScore W2020402904C71240020 @default.
- W2020402904 hasConceptScore W2020402904C8010536 @default.
- W2020402904 hasLocation W20204029041 @default.
- W2020402904 hasOpenAccess W2020402904 @default.
- W2020402904 hasPrimaryLocation W20204029041 @default.
- W2020402904 hasRelatedWork W1970405244 @default.
- W2020402904 hasRelatedWork W1991883810 @default.
- W2020402904 hasRelatedWork W1999359133 @default.
- W2020402904 hasRelatedWork W2024791875 @default.
- W2020402904 hasRelatedWork W2372854264 @default.
- W2020402904 hasRelatedWork W2391680976 @default.