FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2006063903> ?p ?o ?g. }

• W2006063903 endingPage "581" @default.
• W2006063903 startingPage "568" @default.
• W2006063903 abstract "It is shown that the dynamic electron density corresponding to a structure model can be computed by inverse Fourier transform of accurately calculated structure factors, employing the method of fast Fourier transform. Maps free of series-termination effects are obtained for resolutions better than 0.04 Å in direct space, corresponding to resolutions larger than 6 Å−1 in reciprocal space. Multipole (MP) models of α-glycine and d,l-serine at different temperatures have been determined by refinement against X-ray diffraction data obtained from the scientific literature. The successful construction of dynamic electron densities is demonstrated by their topological properties, which indicate local maxima and bond-critical points (BCPs) at positions expected on the basis of the corresponding static electron densities, while non-atomic maxima have not been found. Density values near atomic maxima are much smaller in dynamic than in static electron densities. Static and low-temperature (∼20 K) dynamic electron-density maps are found to be surprisingly similar in the low-density regions. Especially at BCPs, values of the ∼20 K dynamic density maps are only slightly smaller than values of the corresponding static density maps. The major effect of these zero-point vibrations is a modification of the second derivatives of the density, which is most pronounced for values at the BCPs of polar C—O bonds. Nevertheless, dynamic MP electron densities provide an estimate of reasonable accuracy for the topological properties at BCPs of the corresponding static electron densities. The difference between static and dynamic electron densities increases with increasing temperature. These differences might provide information on temperature-dependent molecular or solid-state properties like chemical stability and reactivity. In regions of still lower densities, like in hydrogen bonds, static and dynamic electron densities have similar appearances within the complete range of temperatures that have been considered (20–298 K), providing similar values of both the density and its Laplacian at BCPs in static and dynamic electron densities at all temperatures." @default.
• W2006063903 created "2016-06-24" @default.
• W2006063903 creator A5006043149 @default.
• W2006063903 creator A5045807636 @default.
• W2006063903 creator A5062253154 @default.
• W2006063903 date "2012-08-02" @default.
• W2006063903 modified "2023-10-16" @default.
• W2006063903 title "Experimental dynamic electron densities of multipole models at different temperatures" @default.
• W2006063903 cites W1968699101 @default.
• W2006063903 cites W1970765720 @default.
• W2006063903 cites W1973686262 @default.
• W2006063903 cites W1975511395 @default.
• W2006063903 cites W1984206255 @default.
• W2006063903 cites W1996700831 @default.
• W2006063903 cites W2005873002 @default.
• W2006063903 cites W2008699818 @default.
• W2006063903 cites W2025424010 @default.
• W2006063903 cites W2027648272 @default.
• W2006063903 cites W2035964002 @default.
• W2006063903 cites W2039482550 @default.
• W2006063903 cites W2046001409 @default.
• W2006063903 cites W2053431940 @default.
• W2006063903 cites W2054084299 @default.
• W2006063903 cites W2063334178 @default.
• W2006063903 cites W2065439344 @default.
• W2006063903 cites W2067186039 @default.
• W2006063903 cites W2068310204 @default.
• W2006063903 cites W2071010113 @default.
• W2006063903 cites W2071549017 @default.
• W2006063903 cites W2075401380 @default.
• W2006063903 cites W2092724107 @default.
• W2006063903 cites W2108528596 @default.
• W2006063903 cites W2114838308 @default.
• W2006063903 cites W2119760538 @default.
• W2006063903 cites W2131350133 @default.
• W2006063903 cites W2142775980 @default.
• W2006063903 cites W2149579180 @default.
• W2006063903 cites W2162556127 @default.
• W2006063903 cites W2165528900 @default.
• W2006063903 cites W2166298402 @default.
• W2006063903 doi "https://doi.org/10.1107/s0108767312029005" @default.
• W2006063903 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22893240" @default.
• W2006063903 hasPublicationYear "2012" @default.
• W2006063903 type Work @default.
• W2006063903 sameAs 2006063903 @default.
• W2006063903 citedByCount "34" @default.
• W2006063903 countsByYear W20060639032013 @default.
• W2006063903 countsByYear W20060639032014 @default.
• W2006063903 countsByYear W20060639032015 @default.
• W2006063903 countsByYear W20060639032017 @default.
• W2006063903 countsByYear W20060639032018 @default.
• W2006063903 countsByYear W20060639032020 @default.
• W2006063903 countsByYear W20060639032021 @default.
• W2006063903 countsByYear W20060639032022 @default.
• W2006063903 countsByYear W20060639032023 @default.
• W2006063903 crossrefType "journal-article" @default.
• W2006063903 hasAuthorship W2006063903A5006043149 @default.
• W2006063903 hasAuthorship W2006063903A5045807636 @default.
• W2006063903 hasAuthorship W2006063903A5062253154 @default.
• W2006063903 hasConcept C102519508 @default.
• W2006063903 hasConcept C121332964 @default.
• W2006063903 hasConcept C125485243 @default.
• W2006063903 hasConcept C134306372 @default.
• W2006063903 hasConcept C142362112 @default.
• W2006063903 hasConcept C147120987 @default.
• W2006063903 hasConcept C184779094 @default.
• W2006063903 hasConcept C186633575 @default.
• W2006063903 hasConcept C192562407 @default.
• W2006063903 hasConcept C207114421 @default.
• W2006063903 hasConcept C207467116 @default.
• W2006063903 hasConcept C2524010 @default.
• W2006063903 hasConcept C30475298 @default.
• W2006063903 hasConcept C33923547 @default.
• W2006063903 hasConcept C41999313 @default.
• W2006063903 hasConcept C52119013 @default.
• W2006063903 hasConcept C52765159 @default.
• W2006063903 hasConcept C554144382 @default.
• W2006063903 hasConcept C62520636 @default.
• W2006063903 hasConcept C89957378 @default.
• W2006063903 hasConcept C91528185 @default.
• W2006063903 hasConceptScore W2006063903C102519508 @default.
• W2006063903 hasConceptScore W2006063903C121332964 @default.
• W2006063903 hasConceptScore W2006063903C125485243 @default.
• W2006063903 hasConceptScore W2006063903C134306372 @default.
• W2006063903 hasConceptScore W2006063903C142362112 @default.
• W2006063903 hasConceptScore W2006063903C147120987 @default.
• W2006063903 hasConceptScore W2006063903C184779094 @default.
• W2006063903 hasConceptScore W2006063903C186633575 @default.
• W2006063903 hasConceptScore W2006063903C192562407 @default.
• W2006063903 hasConceptScore W2006063903C207114421 @default.
• W2006063903 hasConceptScore W2006063903C207467116 @default.
• W2006063903 hasConceptScore W2006063903C2524010 @default.
• W2006063903 hasConceptScore W2006063903C30475298 @default.
• W2006063903 hasConceptScore W2006063903C33923547 @default.
• W2006063903 hasConceptScore W2006063903C41999313 @default.
• W2006063903 hasConceptScore W2006063903C52119013 @default.
• W2006063903 hasConceptScore W2006063903C52765159 @default.
• W2006063903 hasConceptScore W2006063903C554144382 @default.

• next