FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3186434221> ?p ?o ?g. }

• W3186434221 endingPage "4558" @default.
• W3186434221 startingPage "4558" @default.
• W3186434221 abstract "The dual XH (OH and CH) hydrogen-bond-donating property of 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) and the strong dual XH–π interaction with arenes were firstly disclosed by theoretical studies. Here, the high accuracy post-Hartree–Fock methods, CCSD(T)/CBS, reveal the interaction energy of HFIP/benzene complex (−7.22 kcal/mol) and the contribution of the electronic correlation energy in the total interaction energy. Strong orbital interaction between HFIP and benzene was found by using the DFT method in this work to disclose the dual XH–π intermolecular orbital interaction of HFIP with benzene-forming bonding and antibonding orbitals resulting from the orbital symmetry of HFIP. The density of states and charge decomposition analyses were used to investigate the orbital interactions. Isopropanol (IP), an analogue of HFIP, and chloroform (CHCl3) were studied to compare them with the classical OH–π, and non-classical CH–π interactions. In addition, the influence of the aggregating effect of HFIP, and the numbers of substituted methyl groups in benzene rings were also studied. The interaction energies of HFIP with the selected 24 common organic compounds were calculated to understand the role of HFIP as solvent or additive in organic transformation in a more detailed manner. A single-crystal X-ray diffraction study of hexafluoroisopropyl benzoate further disclosed and confirmed that the CH of HFIP shows the non-classical hydrogen-bond-donating behavior." @default.
• W3186434221 created "2021-08-02" @default.
• W3186434221 creator A5026221574 @default.
• W3186434221 creator A5065486126 @default.
• W3186434221 date "2021-07-28" @default.
• W3186434221 modified "2023-10-14" @default.
• W3186434221 title "Dual XH–π Interaction of Hexafluoroisopropanol with Arenes" @default.
• W3186434221 cites W1844629272 @default.
• W3186434221 cites W1935205217 @default.
• W3186434221 cites W1966235871 @default.
• W3186434221 cites W1967549971 @default.
• W3186434221 cites W1977729176 @default.
• W3186434221 cites W1979280327 @default.
• W3186434221 cites W1989602850 @default.
• W3186434221 cites W1998669827 @default.
• W3186434221 cites W2004224330 @default.
• W3186434221 cites W2006570293 @default.
• W3186434221 cites W2012225917 @default.
• W3186434221 cites W2012460834 @default.
• W3186434221 cites W2017509252 @default.
• W3186434221 cites W2021769180 @default.
• W3186434221 cites W2029667189 @default.
• W3186434221 cites W2042939243 @default.
• W3186434221 cites W2059411704 @default.
• W3186434221 cites W2061476311 @default.
• W3186434221 cites W2066187253 @default.
• W3186434221 cites W2066678751 @default.
• W3186434221 cites W2071117176 @default.
• W3186434221 cites W2078119532 @default.
• W3186434221 cites W2083539836 @default.
• W3186434221 cites W2126964918 @default.
• W3186434221 cites W2132525235 @default.
• W3186434221 cites W2133696878 @default.
• W3186434221 cites W2145749691 @default.
• W3186434221 cites W2148941593 @default.
• W3186434221 cites W2150697053 @default.
• W3186434221 cites W2156212567 @default.
• W3186434221 cites W2315137561 @default.
• W3186434221 cites W2320263823 @default.
• W3186434221 cites W2411978462 @default.
• W3186434221 cites W2584857446 @default.
• W3186434221 cites W2585035717 @default.
• W3186434221 cites W2768088257 @default.
• W3186434221 cites W2784157069 @default.
• W3186434221 cites W2803601055 @default.
• W3186434221 cites W2898697279 @default.
• W3186434221 cites W2971423247 @default.
• W3186434221 cites W2973333199 @default.
• W3186434221 cites W3005217101 @default.
• W3186434221 cites W3008899849 @default.
• W3186434221 cites W3082541940 @default.
• W3186434221 cites W3127797438 @default.
• W3186434221 cites W3162729206 @default.
• W3186434221 cites W562654383 @default.
• W3186434221 doi "https://doi.org/10.3390/molecules26154558" @default.
• W3186434221 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8347120" @default.
• W3186434221 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34361719" @default.
• W3186434221 hasPublicationYear "2021" @default.
• W3186434221 type Work @default.
• W3186434221 sameAs 3186434221 @default.
• W3186434221 citedByCount "6" @default.
• W3186434221 countsByYear W31864342212022 @default.
• W3186434221 countsByYear W31864342212023 @default.
• W3186434221 crossrefType "journal-article" @default.
• W3186434221 hasAuthorship W3186434221A5026221574 @default.
• W3186434221 hasAuthorship W3186434221A5065486126 @default.
• W3186434221 hasBestOaLocation W31864342211 @default.
• W3186434221 hasConcept C112887158 @default.
• W3186434221 hasConcept C121332964 @default.
• W3186434221 hasConcept C139358910 @default.
• W3186434221 hasConcept C147120987 @default.
• W3186434221 hasConcept C147597530 @default.
• W3186434221 hasConcept C166950319 @default.
• W3186434221 hasConcept C178790620 @default.
• W3186434221 hasConcept C185592680 @default.
• W3186434221 hasConcept C189394030 @default.
• W3186434221 hasConcept C192386470 @default.
• W3186434221 hasConcept C22499117 @default.
• W3186434221 hasConcept C2777691172 @default.
• W3186434221 hasConcept C32909587 @default.
• W3186434221 hasConcept C62520636 @default.
• W3186434221 hasConcept C8010536 @default.
• W3186434221 hasConcept C95269574 @default.
• W3186434221 hasConceptScore W3186434221C112887158 @default.
• W3186434221 hasConceptScore W3186434221C121332964 @default.
• W3186434221 hasConceptScore W3186434221C139358910 @default.
• W3186434221 hasConceptScore W3186434221C147120987 @default.
• W3186434221 hasConceptScore W3186434221C147597530 @default.
• W3186434221 hasConceptScore W3186434221C166950319 @default.
• W3186434221 hasConceptScore W3186434221C178790620 @default.
• W3186434221 hasConceptScore W3186434221C185592680 @default.
• W3186434221 hasConceptScore W3186434221C189394030 @default.
• W3186434221 hasConceptScore W3186434221C192386470 @default.
• W3186434221 hasConceptScore W3186434221C22499117 @default.
• W3186434221 hasConceptScore W3186434221C2777691172 @default.
• W3186434221 hasConceptScore W3186434221C32909587 @default.
• W3186434221 hasConceptScore W3186434221C62520636 @default.
• W3186434221 hasConceptScore W3186434221C8010536 @default.

• next