guest ::
| Home > Publications database > Proton disorder in a short intramolecular hydrogen bond investigated by single-crystal neutron diffraction at 2.5 and 170 K > print |
| Home > Publications database > Proton disorder in a short intramolecular hydrogen bond investigated by single-crystal neutron diffraction at 2.5 and 170 K > print |
| 001 | 859484 | ||
| 005 | 20210130000309.0 | ||
| 024 | 7 | _ | |a 10.1107/S2053229618015164 |2 doi |
| 024 | 7 | _ | |a 0108-2701 |2 ISSN |
| 024 | 7 | _ | |a 1600-5759 |2 ISSN |
| 024 | 7 | _ | |a 2053-2296 |2 ISSN |
| 024 | 7 | _ | |a pmid:30516147 |2 pmid |
| 024 | 7 | _ | |a WOS:000452192900010 |2 WOS |
| 037 | _ | _ | |a FZJ-2019-00337 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Truong, Khai-Nghi |0 0000-0001-9764-7350 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Proton disorder in a short intramolecular hydrogen bond investigated by single-crystal neutron diffraction at 2.5 and 170 K |
| 260 | _ | _ | |a Oxford |c 2018 |b Wiley-Blackwell |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1547728743_2871 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a The substituted acetylacetone 3-[2-(pyridin-4-yl)ethyl]pentane-2,4-dione, C12H15NO2, (1), with an ethylene bridge between the acetylacetone moiety and the heteroaromatic ring, represents an attractive linker for mixed-metal coordination polymers. In the crystal, (1) adopts an antiperiplanar conformation with respect to the C—C bond in the central ethylene group and almost coplanar acetylacetone and pyridyl groups. The ditopic molecule exists as the enol tautomer, with proton disorder in the short intramolecular hydrogen bond. Single-crystal neutron diffraction at 2.5 K indicated site occupancies of 0.602 (17) and 0.398 (17). The geometry of the acetylacetone moiety is in agreement with such a site preference of the bridging hydrogen: the O atom associated with the preferred H-atom site subtends the longer [1.305 (2) Å] and the more carbonyl-like O atom the shorter [1.288 (2) Å] C—O bond. Based on structure-factor calculations for the alternative H-atom sites, reflections particularly sensitive for proton distribution were identified and measured in a second neutron data collection at 170 K. At this temperature, 546 independent neutron intensities were used to refine positional and isotropic displacement parameters for a structure model in which parameters for C and O atoms were constrained to those obtained by single-crystal X-ray diffraction at the same temperature. The site occupancies for the disordered proton do not significantly differ from those at 2.5 K. |
| 536 | _ | _ | |a 6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623) |0 G:(DE-HGF)POF3-6G4 |c POF3-623 |f POF III |x 0 |
| 536 | _ | _ | |0 G:(DE-HGF)POF3-6G15 |f POF III |x 1 |c POF3-6G15 |a 6G15 - FRM II / MLZ (POF3-6G15) |
| 588 | _ | _ | |a Dataset connected to CrossRef |
| 650 | 2 | 7 | |a Crystallography |0 V:(DE-MLZ)SciArea-240 |2 V:(DE-HGF) |x 0 |
| 650 | 2 | 7 | |a Chemistry |0 V:(DE-MLZ)SciArea-110 |2 V:(DE-HGF) |x 1 |
| 650 | 1 | 7 | |a Chemical Reactions and Advanced Materials |0 V:(DE-MLZ)GC-1603-2016 |2 V:(DE-HGF) |x 0 |
| 693 | _ | _ | |a Forschungs-Neutronenquelle Heinz Maier-Leibnitz |e HEiDi: Single crystal diffractometer on hot source |f SR9b |1 EXP:(DE-MLZ)FRMII-20140101 |0 EXP:(DE-MLZ)HEIDI-20140101 |5 EXP:(DE-MLZ)HEIDI-20140101 |6 EXP:(DE-MLZ)SR9b-20140101 |x 0 |
| 700 | 1 | _ | |a Meven, Martin |0 P:(DE-Juel1)164297 |b 1 |
| 700 | 1 | _ | |a Englert, Ulli |0 0000-0002-2623-0061 |b 2 |e Corresponding author |
| 773 | _ | _ | |a 10.1107/S2053229618015164 |g Vol. 74, no. 12, p. 1635 - 1640 |0 PERI:(DE-600)2025703-X |n 12 |p 1635 - 1640 |t Acta crystallographica / C Structural Chemistry Section C |v 74 |y 2018 |x 2053-2296 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/859484/files/printCIF.pdf |y Restricted |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/859484/files/printCIF.pdf?subformat=pdfa |x pdfa |y Restricted |
| 909 | C | O | |o oai:juser.fz-juelich.de:859484 |p VDB:MLZ |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)164297 |
| 910 | 1 | _ | |a RWTH Aachen |0 I:(DE-588b)36225-6 |k RWTH |b 1 |6 P:(DE-Juel1)164297 |
| 910 | 1 | _ | |a Heinz Maier-Leibnitz Zentrum |0 I:(DE-588b)4597118-3 |k MLZ |b 1 |6 P:(DE-Juel1)164297 |
| 913 | 1 | _ | |a DE-HGF |b Forschungsbereich Materie |l Von Materie zu Materialien und Leben |1 G:(DE-HGF)POF3-620 |0 G:(DE-HGF)POF3-623 |2 G:(DE-HGF)POF3-600 |v Facility topic: Neutrons for Research on Condensed Matter |9 G:(DE-HGF)POF3-6G4 |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |
| 913 | 1 | _ | |a DE-HGF |9 G:(DE-HGF)POF3-6G15 |x 1 |4 G:(DE-HGF)POF |v FRM II / MLZ |1 G:(DE-HGF)POF3-6G0 |0 G:(DE-HGF)POF3-6G15 |3 G:(DE-HGF)POF3 |2 G:(DE-HGF)POF3-600 |b Forschungsbereich Materie |l Großgeräte: Materie |
| 914 | 1 | _ | |y 2018 |
| 915 | _ | _ | |a Nationallizenz |0 StatID:(DE-HGF)0420 |2 StatID |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |b ACTA CRYSTALLOGR C : 2017 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0320 |2 StatID |b PubMed Central |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0600 |2 StatID |b Ebsco Academic Search |
| 915 | _ | _ | |a Peer Review |0 StatID:(DE-HGF)0030 |2 StatID |b ASC |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Clarivate Analytics Master Journal List |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a IF >= 5 |0 StatID:(DE-HGF)9905 |2 StatID |b ACTA CRYSTALLOGR C : 2017 |
| 920 | _ | _ | |l yes |
| 920 | 1 | _ | |0 I:(DE-Juel1)JCNS-FRM-II-20110218 |k JCNS-FRM-II |l JCNS-FRM-II |x 0 |
| 920 | 1 | _ | |0 I:(DE-588b)4597118-3 |k MLZ |l Heinz Maier-Leibnitz Zentrum |x 1 |
| 920 | 1 | _ | |0 I:(DE-Juel1)JCNS-2-20110106 |k JCNS-2 |l Streumethoden |x 2 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)JCNS-FRM-II-20110218 |
| 980 | _ | _ | |a I:(DE-588b)4597118-3 |
| 980 | _ | _ | |a I:(DE-Juel1)JCNS-2-20110106 |
| 980 | _ | _ | |a UNRESTRICTED |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|