FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2804395910> ?p ?o ?g. }

• W2804395910 abstract "Arzanol (C22H26O7) is a naturally occurring acylphloroglucinol present in Helichrysum italicum. It is the major responsible of its medicinal properties, which include anti-oxidant properties. In the arzanol molecule, the R of the COR group characterising acylphloroglucinols is a methyl group, and the two substituents in meta to COR are an α-pyrone ring, bonded to the benzene ring through a methylene bridge, and a prenyl chain. The high number of hydrogen bond donor and acceptor sites in the molecule entails an investigation taking into account solute-solvent hydrogen bonds in an explicit manner. The current work considers adducts of arzanol with explicit water molecules for a representative selection of its conformers. Adducts with one water molecule attached in turn to each of the H-bond donors or acceptors were calculated to estimate the strength with which each site can bind a water molecule. Adducts with varying numbers of water molecules were calculated to identify preferred arrangements of the water molecules around the various sites and around the molecule as a whole. These adducts also suggest possible geometries for the first solvation layer. All the adducts were calculated at the HF/6-31G(d, p) and the DFT/B3LYP/6-31+G(d, p) levels, with fully relaxed geometry." @default.
• W2804395910 created "2018-06-01" @default.
• W2804395910 creator A5059242905 @default.
• W2804395910 date "2018-01-01" @default.
• W2804395910 modified "2023-09-27" @default.
• W2804395910 title "Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study" @default.
• W2804395910 cites W1963737263 @default.
• W2804395910 cites W1965237345 @default.
• W2804395910 cites W1968590825 @default.
• W2804395910 cites W1970549136 @default.
• W2804395910 cites W1982265855 @default.
• W2804395910 cites W1982285237 @default.
• W2804395910 cites W1989951782 @default.
• W2804395910 cites W1994452548 @default.
• W2804395910 cites W1997151511 @default.
• W2804395910 cites W2002901895 @default.
• W2804395910 cites W2015607405 @default.
• W2804395910 cites W2023271753 @default.
• W2804395910 cites W2023496696 @default.
• W2804395910 cites W2025446166 @default.
• W2804395910 cites W2041604325 @default.
• W2804395910 cites W2048077901 @default.
• W2804395910 cites W2053174160 @default.
• W2804395910 cites W2087059928 @default.
• W2804395910 cites W2092926247 @default.
• W2804395910 cites W2143981217 @default.
• W2804395910 cites W2146775957 @default.
• W2804395910 cites W2148941593 @default.
• W2804395910 cites W2159001039 @default.
• W2804395910 cites W2329463853 @default.
• W2804395910 cites W2330539924 @default.
• W2804395910 cites W2743714439 @default.
• W2804395910 cites W2756116861 @default.
• W2804395910 doi "https://doi.org/10.1007/978-3-319-74582-4_16" @default.
• W2804395910 hasPublicationYear "2018" @default.
• W2804395910 type Work @default.
• W2804395910 sameAs 2804395910 @default.
• W2804395910 citedByCount "0" @default.
• W2804395910 crossrefType "book-chapter" @default.
• W2804395910 hasAuthorship W2804395910A5059242905 @default.
• W2804395910 hasConcept C108204754 @default.
• W2804395910 hasConcept C112887158 @default.
• W2804395910 hasConcept C121332964 @default.
• W2804395910 hasConcept C147597530 @default.
• W2804395910 hasConcept C148093993 @default.
• W2804395910 hasConcept C155647269 @default.
• W2804395910 hasConcept C178790620 @default.
• W2804395910 hasConcept C185592680 @default.
• W2804395910 hasConcept C18705241 @default.
• W2804395910 hasConcept C26873012 @default.
• W2804395910 hasConcept C2776380872 @default.
• W2804395910 hasConcept C2777454769 @default.
• W2804395910 hasConcept C2779892579 @default.
• W2804395910 hasConcept C2780378348 @default.
• W2804395910 hasConcept C2781442258 @default.
• W2804395910 hasConcept C32909587 @default.
• W2804395910 hasConcept C71240020 @default.
• W2804395910 hasConceptScore W2804395910C108204754 @default.
• W2804395910 hasConceptScore W2804395910C112887158 @default.
• W2804395910 hasConceptScore W2804395910C121332964 @default.
• W2804395910 hasConceptScore W2804395910C147597530 @default.
• W2804395910 hasConceptScore W2804395910C148093993 @default.
• W2804395910 hasConceptScore W2804395910C155647269 @default.
• W2804395910 hasConceptScore W2804395910C178790620 @default.
• W2804395910 hasConceptScore W2804395910C185592680 @default.
• W2804395910 hasConceptScore W2804395910C18705241 @default.
• W2804395910 hasConceptScore W2804395910C26873012 @default.
• W2804395910 hasConceptScore W2804395910C2776380872 @default.
• W2804395910 hasConceptScore W2804395910C2777454769 @default.
• W2804395910 hasConceptScore W2804395910C2779892579 @default.
• W2804395910 hasConceptScore W2804395910C2780378348 @default.
• W2804395910 hasConceptScore W2804395910C2781442258 @default.
• W2804395910 hasConceptScore W2804395910C32909587 @default.
• W2804395910 hasConceptScore W2804395910C71240020 @default.
• W2804395910 hasLocation W28043959101 @default.
• W2804395910 hasOpenAccess W2804395910 @default.
• W2804395910 hasPrimaryLocation W28043959101 @default.
• W2804395910 hasRelatedWork W1972973091 @default.
• W2804395910 hasRelatedWork W2015607405 @default.
• W2804395910 hasRelatedWork W2040868115 @default.
• W2804395910 hasRelatedWork W2048508128 @default.
• W2804395910 hasRelatedWork W2054257484 @default.
• W2804395910 hasRelatedWork W2055389594 @default.
• W2804395910 hasRelatedWork W2079443114 @default.
• W2804395910 hasRelatedWork W2087059928 @default.
• W2804395910 hasRelatedWork W2133346987 @default.
• W2804395910 hasRelatedWork W2470852394 @default.
• W2804395910 hasRelatedWork W2505773269 @default.
• W2804395910 hasRelatedWork W2743714439 @default.
• W2804395910 hasRelatedWork W2756116861 @default.
• W2804395910 hasRelatedWork W2951550107 @default.
• W2804395910 hasRelatedWork W2967513742 @default.
• W2804395910 hasRelatedWork W2988665324 @default.
• W2804395910 hasRelatedWork W2990499834 @default.
• W2804395910 hasRelatedWork W3004844770 @default.
• W2804395910 hasRelatedWork W3132857035 @default.
• W2804395910 hasRelatedWork W3175588271 @default.
• W2804395910 isParatext "false" @default.
• W2804395910 isRetracted "false" @default.
• W2804395910 magId "2804395910" @default.

• next