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dc.contributor.authorKvick, Åke
dc.contributor.authorKoetzle, Thomas F.
dc.contributor.authorThomas, Robert
dc.contributor.authorTakusagawa, Fusao
dc.date.accessioned2015-03-23T19:43:34Z
dc.date.available2015-03-23T19:43:34Z
dc.date.issued1974-01-01
dc.identifier.citationKvick, Åke; Koetzle, Thomas F.; Thomas, Robert; Takusagawa, Fusao. (1974). "Hydrogen bond studies. 85. A very short, asymmetrical, intramolecular hydrogen bond: A neutron diffraction study of pyridine‐2,3‐dicarboxylic acid (C7H5NO4)." Journal of Chemical Physics, 60:3866 (1974). http://dx.doi.org/10.1063/1.1680831.en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1808/17174
dc.descriptionThis is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/60/10/10.1063/1.1680831.en_US
dc.description.abstractA neutron diffraction study of pyridine‐2,3‐dicarboxylic acid (quinolinic acid) has been carried out. The intensities for 3780 reflexions were measured at the Brookhaven High Flux Beam Reactor. The structure was refined to an R(F 2) of 0.054 using starting parameters from a previous x‐ray study. The short intramolecular hydrogen bond [O ··· O: 2.398(3) Å] has no symmetry restriction operating on the hydrogen atom position and is asymmetric. The two O ··· H distances are 1.163(5) and 1.238(5) Å, respectively, and the O–H–O angle is 174.4(4)°. The asymmetry of the bond can be explained by the intramolecular environment. The strain in the molecule caused by the short hydrogen bond results in long carbon‐carbon bonds to the carboxyl groups [1.516(2) and 1.541(2) Å]. The C–O bond lengths [1.219(3), 1.263(2), 1.222(3), and 1.270(2) Å] vary depending on the hydrogen‐bond involvement of the oxygen atoms. The mean C–H distance is 1.087 Å and the N–H distance is 1.036(4) Å. The nitrogen atom is involved in an intermolecular N–H ··· O hydrogen bond [N ··· O: 2.725(2), H ··· O: 1.845(4) Å and angle N–H ··· O: 140.5(2)°]. There are a number of short intermolecular O ··· H–C contacts. The refined neutron scattering length for the nitrogen atom is b̄ N=0.925(4)×10−12 cm.en_US
dc.publisherAmerican Institute of Physicsen_US
dc.titleHydrogen bond studies. 85. A very short, asymmetrical, intramolecular hydrogen bond: A neutron diffraction study of pyridine‐2,3‐dicarboxylic acid (C7H5NO4)en_US
dc.typeArticle
kusw.kuauthorTakusagawa, Fusao
kusw.kudepartmentMolecular Biosciencesen_US
dc.identifier.doi10.1063/1.1680831
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item does not meet KU Open Access policy criteria.
dc.rights.accessrightsopenAccess


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