FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022897372> ?p ?o ?g. }

• W2022897372 endingPage "333" @default.
• W2022897372 startingPage "326" @default.
• W2022897372 abstract "The molecular and crystal structure and electron density distribution were studied for a single crystal of pentaethyl-1,5-dicarba-closo-pentaborane C2B3(Et)5 by the high-resolution X-ray diffraction method at 120 K (5696 observed reflections, R = 0.056). The single crystal was grown by in situ crystallization with an IR-laser beam producing a molten zone in a Lindeman capillary. In crystal the molecule of the title compound has local C1-symmetry with different orientations of the Et-groups with respect to the central trigonal-bipyramidal C2B3 fragment, mean B−C and B−B distances are 1.571 and 1.876 Å, respectively, the axial C...C distance is 2.277 Å. An ab initio calculations of the molecular structure indicated that rotation barriers of the Et groups with respect to the central frame are very small, that may be the reason of the low molecular symmetry and diffrerent orientation of the Et groups in molecule due to the crystal packing effects. Deformation electron density (DED) maps obtained via a conventional “X−X” method, and using a multipole refinement procedure, showed charge accumulation in the B−C bonds of the central frame, and these bonds were found to be essentially bent outward of the C2B3 cage. On the contrary, no charge accumulation was detected in the B−B bonds, thus indicating the absence of the direct B−B interactions. Positive and delocalized DED was also found in all B−C−B triangle faces of the central cage, that indicates the contribution of the multicenter bonding in the electronic structure of this formally electron-precise molecule. Topological analysis of the experimental charge density distribution has been performed including an analysis of the Laplacian maps, and these data confirmed all important features of the DED maps." @default.
• W2022897372 created "2016-06-24" @default.
• W2022897372 creator A5032477595 @default.
• W2022897372 creator A5036174933 @default.
• W2022897372 creator A5045236527 @default.
• W2022897372 creator A5091230530 @default.
• W2022897372 date "1997-01-01" @default.
• W2022897372 modified "2023-09-24" @default.
• W2022897372 title "Molecular Crystal Structure and Electron Density Distribution in the Crystal of Pentaethyl-1,5-dicarba-<i>closo</i>-pentaborane [C₂B₃(Et)₅] at 120 K" @default.
• W2022897372 cites W1534340187 @default.
• W2022897372 cites W1988394553 @default.
• W2022897372 cites W2008122779 @default.
• W2022897372 cites W2009399730 @default.
• W2022897372 cites W2016238169 @default.
• W2022897372 cites W2037308395 @default.
• W2022897372 cites W2051510448 @default.
• W2022897372 cites W2065598335 @default.
• W2022897372 cites W2076784530 @default.
• W2022897372 cites W2091030387 @default.
• W2022897372 cites W2098470478 @default.
• W2022897372 cites W2151541419 @default.
• W2022897372 cites W2157931229 @default.
• W2022897372 cites W2183281170 @default.
• W2022897372 cites W2949132418 @default.
• W2022897372 cites W2949143271 @default.
• W2022897372 cites W2950304866 @default.
• W2022897372 doi "https://doi.org/10.1021/ja961884i" @default.
• W2022897372 hasPublicationYear "1997" @default.
• W2022897372 type Work @default.
• W2022897372 sameAs 2022897372 @default.
• W2022897372 citedByCount "41" @default.
• W2022897372 countsByYear W20228973722013 @default.
• W2022897372 countsByYear W20228973722016 @default.
• W2022897372 countsByYear W20228973722018 @default.
• W2022897372 countsByYear W20228973722021 @default.
• W2022897372 countsByYear W20228973722023 @default.
• W2022897372 crossrefType "journal-article" @default.
• W2022897372 hasAuthorship W2022897372A5032477595 @default.
• W2022897372 hasAuthorship W2022897372A5036174933 @default.
• W2022897372 hasAuthorship W2022897372A5045236527 @default.
• W2022897372 hasAuthorship W2022897372A5091230530 @default.
• W2022897372 hasConcept C115624301 @default.
• W2022897372 hasConcept C121332964 @default.
• W2022897372 hasConcept C139358910 @default.
• W2022897372 hasConcept C150708132 @default.
• W2022897372 hasConcept C155860418 @default.
• W2022897372 hasConcept C178790620 @default.
• W2022897372 hasConcept C185592680 @default.
• W2022897372 hasConcept C199360897 @default.
• W2022897372 hasConcept C2781285689 @default.
• W2022897372 hasConcept C32909587 @default.
• W2022897372 hasConcept C41008148 @default.
• W2022897372 hasConcept C41999313 @default.
• W2022897372 hasConcept C62520636 @default.
• W2022897372 hasConcept C70050531 @default.
• W2022897372 hasConcept C73922627 @default.
• W2022897372 hasConcept C8010536 @default.
• W2022897372 hasConceptScore W2022897372C115624301 @default.
• W2022897372 hasConceptScore W2022897372C121332964 @default.
• W2022897372 hasConceptScore W2022897372C139358910 @default.
• W2022897372 hasConceptScore W2022897372C150708132 @default.
• W2022897372 hasConceptScore W2022897372C155860418 @default.
• W2022897372 hasConceptScore W2022897372C178790620 @default.
• W2022897372 hasConceptScore W2022897372C185592680 @default.
• W2022897372 hasConceptScore W2022897372C199360897 @default.
• W2022897372 hasConceptScore W2022897372C2781285689 @default.
• W2022897372 hasConceptScore W2022897372C32909587 @default.
• W2022897372 hasConceptScore W2022897372C41008148 @default.
• W2022897372 hasConceptScore W2022897372C41999313 @default.
• W2022897372 hasConceptScore W2022897372C62520636 @default.
• W2022897372 hasConceptScore W2022897372C70050531 @default.
• W2022897372 hasConceptScore W2022897372C73922627 @default.
• W2022897372 hasConceptScore W2022897372C8010536 @default.
• W2022897372 hasIssue "2" @default.
• W2022897372 hasLocation W20228973721 @default.
• W2022897372 hasOpenAccess W2022897372 @default.
• W2022897372 hasPrimaryLocation W20228973721 @default.
• W2022897372 hasRelatedWork W108162294 @default.
• W2022897372 hasRelatedWork W1922949697 @default.
• W2022897372 hasRelatedWork W2012345717 @default.
• W2022897372 hasRelatedWork W2029325500 @default.
• W2022897372 hasRelatedWork W2057760728 @default.
• W2022897372 hasRelatedWork W2159319742 @default.
• W2022897372 hasRelatedWork W2345773075 @default.
• W2022897372 hasRelatedWork W2914451151 @default.
• W2022897372 hasRelatedWork W2942835415 @default.
• W2022897372 hasRelatedWork W2991568709 @default.
• W2022897372 hasVolume "119" @default.
• W2022897372 isParatext "false" @default.
• W2022897372 isRetracted "false" @default.
• W2022897372 magId "2022897372" @default.
• W2022897372 workType "article" @default.