FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019653758> ?p ?o ?g. }

• W2019653758 endingPage "8090" @default.
• W2019653758 startingPage "8081" @default.
• W2019653758 abstract "The interactions between halogen-substituted s-trazine (C3H2N3X) and halide anions (Y–) have been investigated at the MP2/aug-cc-pVDZ (aug-cc-pVDZ-PP) level. C3H2N3X can interact with halide anions to form five types of complexes (C3H2N3X·Y–): a strong σ-type interaction complex, a weak σ-type interaction complex, an anion−π interaction complex, a hydrogen-bonding complex, and a halogen-bonding complex. The binding energies, structures, and bonding characteristics of these complexes have been discussed. The local details of potential energy surfaces around the binding sites for some selected complexes have been depicted. The results indicate that the binding behavior of F– is quite different from that of Cl–, Br–, and I–. The potential energy surface is separated into two parts, the HB-σ–π region and the XB region, by a relatively high energy barrier for complexes C3H2N3Cl·Cl–, C3H2N3Br·Cl–, and C3H2N3I·Cl–. The HB-σ–π region is characterized by the flat potential energy surface, indicating that the binding strength is retained when the anion is held over the HB-σ–π region. The XB region is characterized by the steeper potential energy surface, indicating that the binding strength is more sensitive to the anion position in this region. The binding strength of the HB-σ–π region is stronger than that of the XB region for C3H2N3Cl·Cl– and C3H2N3Br·Cl–, whereas the binding strength of the XB region is stronger than that of the HB-σ–π region for C3H2N3I·Cl–." @default.
• W2019653758 created "2016-06-24" @default.
• W2019653758 creator A5068270486 @default.
• W2019653758 date "2013-08-13" @default.
• W2019653758 modified "2023-10-18" @default.
• W2019653758 title "Theoretical Study of Interactions between Halogen-Substituted <i>s</i>-Triazine and Halide Anions" @default.
• W2019653758 cites W1964202503 @default.
• W2019653758 cites W1965186104 @default.
• W2019653758 cites W1972348072 @default.
• W2019653758 cites W1974571943 @default.
• W2019653758 cites W1993533895 @default.
• W2019653758 cites W1994872830 @default.
• W2019653758 cites W1995494152 @default.
• W2019653758 cites W1997570491 @default.
• W2019653758 cites W2001570723 @default.
• W2019653758 cites W2002782616 @default.
• W2019653758 cites W2005448148 @default.
• W2019653758 cites W2021573277 @default.
• W2019653758 cites W2022407184 @default.
• W2019653758 cites W2029830888 @default.
• W2019653758 cites W2030152798 @default.
• W2019653758 cites W2031552701 @default.
• W2019653758 cites W2031868598 @default.
• W2019653758 cites W2037155785 @default.
• W2019653758 cites W2038767330 @default.
• W2019653758 cites W2040378273 @default.
• W2019653758 cites W2049055290 @default.
• W2019653758 cites W2051179984 @default.
• W2019653758 cites W2052022713 @default.
• W2019653758 cites W2053405510 @default.
• W2019653758 cites W2059595526 @default.
• W2019653758 cites W2065928336 @default.
• W2019653758 cites W2075440663 @default.
• W2019653758 cites W2082840135 @default.
• W2019653758 cites W2090513161 @default.
• W2019653758 cites W2090974391 @default.
• W2019653758 cites W2103680519 @default.
• W2019653758 cites W2103892722 @default.
• W2019653758 cites W2110574274 @default.
• W2019653758 cites W2111308793 @default.
• W2019653758 cites W2118651298 @default.
• W2019653758 cites W2124831997 @default.
• W2019653758 cites W2127884243 @default.
• W2019653758 cites W2134374799 @default.
• W2019653758 cites W2138880587 @default.
• W2019653758 cites W2139422340 @default.
• W2019653758 cites W2148941593 @default.
• W2019653758 cites W2151037107 @default.
• W2019653758 cites W2151258133 @default.
• W2019653758 cites W2157585198 @default.
• W2019653758 cites W2163018860 @default.
• W2019653758 cites W2170735217 @default.
• W2019653758 cites W2312525147 @default.
• W2019653758 cites W2328419081 @default.
• W2019653758 doi "https://doi.org/10.1021/jp4069015" @default.
• W2019653758 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23941308" @default.
• W2019653758 hasPublicationYear "2013" @default.
• W2019653758 type Work @default.
• W2019653758 sameAs 2019653758 @default.
• W2019653758 citedByCount "16" @default.
• W2019653758 countsByYear W20196537582014 @default.
• W2019653758 countsByYear W20196537582015 @default.
• W2019653758 countsByYear W20196537582016 @default.
• W2019653758 countsByYear W20196537582017 @default.
• W2019653758 countsByYear W20196537582020 @default.
• W2019653758 countsByYear W20196537582021 @default.
• W2019653758 countsByYear W20196537582022 @default.
• W2019653758 crossrefType "journal-article" @default.
• W2019653758 hasAuthorship W2019653758A5068270486 @default.
• W2019653758 hasConcept C112887158 @default.
• W2019653758 hasConcept C121332964 @default.
• W2019653758 hasConcept C145148216 @default.
• W2019653758 hasConcept C147597530 @default.
• W2019653758 hasConcept C171560689 @default.
• W2019653758 hasConcept C178790620 @default.
• W2019653758 hasConcept C179104552 @default.
• W2019653758 hasConcept C184779094 @default.
• W2019653758 hasConcept C185592680 @default.
• W2019653758 hasConcept C188027245 @default.
• W2019653758 hasConcept C22499117 @default.
• W2019653758 hasConcept C23029723 @default.
• W2019653758 hasConcept C2776303721 @default.
• W2019653758 hasConcept C2780263894 @default.
• W2019653758 hasConcept C32909587 @default.
• W2019653758 hasConcept C46062151 @default.
• W2019653758 hasConcept C8010536 @default.
• W2019653758 hasConcept C93282013 @default.
• W2019653758 hasConceptScore W2019653758C112887158 @default.
• W2019653758 hasConceptScore W2019653758C121332964 @default.
• W2019653758 hasConceptScore W2019653758C145148216 @default.
• W2019653758 hasConceptScore W2019653758C147597530 @default.
• W2019653758 hasConceptScore W2019653758C171560689 @default.
• W2019653758 hasConceptScore W2019653758C178790620 @default.
• W2019653758 hasConceptScore W2019653758C179104552 @default.
• W2019653758 hasConceptScore W2019653758C184779094 @default.
• W2019653758 hasConceptScore W2019653758C185592680 @default.
• W2019653758 hasConceptScore W2019653758C188027245 @default.
• W2019653758 hasConceptScore W2019653758C22499117 @default.

• next