FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2325101120> ?p ?o ?g. }

• W2325101120 endingPage "7935" @default.
• W2325101120 startingPage "7926" @default.
• W2325101120 abstract "The structural and (13)C/(1)H NMR parameters of the four crystal forms (1α, 1·H2O, 1β, and 1γ) of the solid wheel-and-axle (WAA) metal-organic compound [(p-cymene)Ru(κN-INA)Cl2] have been studied by means of periodic DFT calculations. The quality of the results obtained strongly depends on a correct description of long-range interactions; thus, in the geometry refinement protocol used, the pure DFT functionals need to be coupled with a dispersion-correction term (B3LYP-D2, B3LYP-D*). The solid-state (13)C/(1)H NMR δ(iso) parameters and (13)C MAS NMR spectra, calculated by means of the PBE-GIPAW method, agree well with the experimental data for the four crystal forms (mean absolute deviations of the (13)C and (1)H δ(iso) data values lie in the ranges 1.3-2.9 and 0.3-1.0 ppm, respectively). In this context, some revisions in the experimental assignment of the (13)C/(1)H NMR δ(iso) parameters of the 1·H2O, 1β, and 1γ crystal forms can be suggested. The mismatch in the assignment seems to be due to the rotation of the -COOH moiety, which occurs at the 1α-1·H2O transition and was not considered in the experiments. Finally, the results obtained suggest the presence of two COOH···Cl hydrogen bonds of comparable strength established by the two molecules in the asymmetric unit of the 1γ polymorph, in partial disagreement with previous findings." @default.
• W2325101120 created "2016-06-24" @default.
• W2325101120 creator A5028065098 @default.
• W2325101120 creator A5033757111 @default.
• W2325101120 creator A5047101121 @default.
• W2325101120 date "2014-07-14" @default.
• W2325101120 modified "2023-09-23" @default.
• W2325101120 title "Unraveling the Polymorphism of [(<i>p</i>-cymene)Ru(κN-INA)Cl₂] through Dispersion-Corrected DFT and NMR GIPAW Calculations" @default.
• W2325101120 cites W1970623278 @default.
• W2325101120 cites W1975212458 @default.
• W2325101120 cites W1980473944 @default.
• W2325101120 cites W1981368803 @default.
• W2325101120 cites W1992928305 @default.
• W2325101120 cites W1995763244 @default.
• W2325101120 cites W1999602691 @default.
• W2325101120 cites W2003193361 @default.
• W2325101120 cites W2004077282 @default.
• W2325101120 cites W2008274927 @default.
• W2325101120 cites W2008997084 @default.
• W2325101120 cites W2017617320 @default.
• W2325101120 cites W2022085321 @default.
• W2325101120 cites W2024606168 @default.
• W2325101120 cites W2024685824 @default.
• W2325101120 cites W2026195773 @default.
• W2325101120 cites W2034465848 @default.
• W2325101120 cites W2037533368 @default.
• W2325101120 cites W2042796027 @default.
• W2325101120 cites W2044574828 @default.
• W2325101120 cites W2044591029 @default.
• W2325101120 cites W2051469879 @default.
• W2325101120 cites W2054937977 @default.
• W2325101120 cites W2056411155 @default.
• W2325101120 cites W2059885388 @default.
• W2325101120 cites W2062902927 @default.
• W2325101120 cites W2065661332 @default.
• W2325101120 cites W2070668052 @default.
• W2325101120 cites W2074975483 @default.
• W2325101120 cites W2076497837 @default.
• W2325101120 cites W2080148979 @default.
• W2325101120 cites W2085045789 @default.
• W2325101120 cites W2087384569 @default.
• W2325101120 cites W2090003440 @default.
• W2325101120 cites W2090327041 @default.
• W2325101120 cites W2092157292 @default.
• W2325101120 cites W2105976401 @default.
• W2325101120 cites W2109726134 @default.
• W2325101120 cites W2119607070 @default.
• W2325101120 cites W2121288451 @default.
• W2325101120 cites W2143192404 @default.
• W2325101120 cites W2143981217 @default.
• W2325101120 cites W2144651085 @default.
• W2325101120 cites W2145697537 @default.
• W2325101120 cites W2147958834 @default.
• W2325101120 cites W2148284063 @default.
• W2325101120 cites W2159752439 @default.
• W2325101120 cites W2167144238 @default.
• W2325101120 cites W2320304995 @default.
• W2325101120 cites W2324133596 @default.
• W2325101120 doi "https://doi.org/10.1021/ic5006743" @default.
• W2325101120 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25019559" @default.
• W2325101120 hasPublicationYear "2014" @default.
• W2325101120 type Work @default.
• W2325101120 sameAs 2325101120 @default.
• W2325101120 citedByCount "11" @default.
• W2325101120 countsByYear W23251011202014 @default.
• W2325101120 countsByYear W23251011202015 @default.
• W2325101120 countsByYear W23251011202016 @default.
• W2325101120 countsByYear W23251011202017 @default.
• W2325101120 countsByYear W23251011202020 @default.
• W2325101120 countsByYear W23251011202023 @default.
• W2325101120 crossrefType "journal-article" @default.
• W2325101120 hasAuthorship W2325101120A5028065098 @default.
• W2325101120 hasAuthorship W2325101120A5033757111 @default.
• W2325101120 hasAuthorship W2325101120A5047101121 @default.
• W2325101120 hasConcept C111429119 @default.
• W2325101120 hasConcept C112887158 @default.
• W2325101120 hasConcept C115624301 @default.
• W2325101120 hasConcept C120665830 @default.
• W2325101120 hasConcept C121332964 @default.
• W2325101120 hasConcept C147597530 @default.
• W2325101120 hasConcept C147789679 @default.
• W2325101120 hasConcept C151730666 @default.
• W2325101120 hasConcept C152365726 @default.
• W2325101120 hasConcept C177562468 @default.
• W2325101120 hasConcept C178790620 @default.
• W2325101120 hasConcept C185592680 @default.
• W2325101120 hasConcept C199360897 @default.
• W2325101120 hasConcept C2779343474 @default.
• W2325101120 hasConcept C2781285689 @default.
• W2325101120 hasConcept C32909587 @default.
• W2325101120 hasConcept C41008148 @default.
• W2325101120 hasConcept C8010536 @default.
• W2325101120 hasConcept C86803240 @default.
• W2325101120 hasConceptScore W2325101120C111429119 @default.
• W2325101120 hasConceptScore W2325101120C112887158 @default.
• W2325101120 hasConceptScore W2325101120C115624301 @default.
• W2325101120 hasConceptScore W2325101120C120665830 @default.
• W2325101120 hasConceptScore W2325101120C121332964 @default.

• next