FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2010557319> ?p ?o ?g. }

• W2010557319 abstract "Geometries of clusters of water molecules (W(n)) and those of the LiF-W(n) (n = 1-9) complexes were optimized using the B3LYP/6-31+G** method. Geometries of the complexes up to n = 7 were also optimized using the MP2/6-31+G** approach. Only one structure of each of W(n), n = 1-5 was considered to generate the complexes with LiF while two structures, one of a cage type and the other of a prism type, were considered for n = 6-9. The LiF-W(2) complex is found to be most stable among the various complexes. The LiF-W(6) complex, where W(6) is of a cage type, is predicted to be substantially less stable than that where W(6) is of a prism type. Certain existing ambiguities regarding the most stable structures of the LiF-W(n) (n = 1-3) complexes have been resolved. The LiF molecule seems to divide the W(n) clusters in the LiF-W(n) (n = 3-6) complexes into different fragments where at least one W(2)-like fragment is present. In LiF-W(6) (cage), there is one W(2)-like fragment while in LiF-W(6) (prism), there are three W(2)-like fragments. The LiF bond length is substantially increased in going from the gas phase to the different complexes, this increase being most prominent in LiF-W(6), where W(6) is of the cage or prism type. The LiF molecule, however, does not acquire the ionic structure Li(+)F(-) in any of the complexes studied here. An appreciable amount of electronic charge is transferred from LiF to the water molecules involved in the different complexes. In this process, the Li atom gains electronic charge in some cases, while the F atom considered separately, as well as the Li and F atoms taken together, lose the same in most cases." @default.
• W2010557319 created "2016-06-24" @default.
• W2010557319 creator A5030134036 @default.
• W2010557319 creator A5053244453 @default.
• W2010557319 date "2003-06-20" @default.
• W2010557319 modified "2023-09-28" @default.
• W2010557319 title "Anab initio study of microsolvation of LiF in water: Structures and properties of LiF-Wn,n = 1-9 complexes" @default.
• W2010557319 cites W1625563287 @default.
• W2010557319 cites W1971601289 @default.
• W2010557319 cites W1972403974 @default.
• W2010557319 cites W1972754563 @default.
• W2010557319 cites W1976168081 @default.
• W2010557319 cites W1976831171 @default.
• W2010557319 cites W1981526546 @default.
• W2010557319 cites W1982206363 @default.
• W2010557319 cites W1988428706 @default.
• W2010557319 cites W1991588548 @default.
• W2010557319 cites W1992450082 @default.
• W2010557319 cites W1992551877 @default.
• W2010557319 cites W1996649201 @default.
• W2010557319 cites W1997282409 @default.
• W2010557319 cites W2001412008 @default.
• W2010557319 cites W2004660376 @default.
• W2010557319 cites W2010159426 @default.
• W2010557319 cites W2019434073 @default.
• W2010557319 cites W2020124883 @default.
• W2010557319 cites W2021514680 @default.
• W2010557319 cites W2022730123 @default.
• W2010557319 cites W2023206744 @default.
• W2010557319 cites W2030174412 @default.
• W2010557319 cites W2042059720 @default.
• W2010557319 cites W2044330423 @default.
• W2010557319 cites W2050247865 @default.
• W2010557319 cites W2054614843 @default.
• W2010557319 cites W2058907337 @default.
• W2010557319 cites W2062788640 @default.
• W2010557319 cites W2064773873 @default.
• W2010557319 cites W2068861774 @default.
• W2010557319 cites W2081203523 @default.
• W2010557319 cites W2085132470 @default.
• W2010557319 cites W2151334055 @default.
• W2010557319 cites W2167435874 @default.
• W2010557319 cites W2329791166 @default.
• W2010557319 cites W2951429737 @default.
• W2010557319 cites W296475417 @default.
• W2010557319 cites W4250186033 @default.
• W2010557319 cites W4251995311 @default.
• W2010557319 doi "https://doi.org/10.1002/jcc.10285" @default.
• W2010557319 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12827675" @default.
• W2010557319 hasPublicationYear "2003" @default.
• W2010557319 type Work @default.
• W2010557319 sameAs 2010557319 @default.
• W2010557319 citedByCount "1" @default.
• W2010557319 crossrefType "journal-article" @default.
• W2010557319 hasAuthorship W2010557319A5030134036 @default.
• W2010557319 hasAuthorship W2010557319A5053244453 @default.
• W2010557319 hasConcept C120665830 @default.
• W2010557319 hasConcept C121332964 @default.
• W2010557319 hasConcept C145148216 @default.
• W2010557319 hasConcept C178790620 @default.
• W2010557319 hasConcept C185592680 @default.
• W2010557319 hasConcept C2182769 @default.
• W2010557319 hasConcept C2781442258 @default.
• W2010557319 hasConcept C32909587 @default.
• W2010557319 hasConcept C67666897 @default.
• W2010557319 hasConcept C8010536 @default.
• W2010557319 hasConceptScore W2010557319C120665830 @default.
• W2010557319 hasConceptScore W2010557319C121332964 @default.
• W2010557319 hasConceptScore W2010557319C145148216 @default.
• W2010557319 hasConceptScore W2010557319C178790620 @default.
• W2010557319 hasConceptScore W2010557319C185592680 @default.
• W2010557319 hasConceptScore W2010557319C2182769 @default.
• W2010557319 hasConceptScore W2010557319C2781442258 @default.
• W2010557319 hasConceptScore W2010557319C32909587 @default.
• W2010557319 hasConceptScore W2010557319C67666897 @default.
• W2010557319 hasConceptScore W2010557319C8010536 @default.
• W2010557319 hasLocation W20105573191 @default.
• W2010557319 hasLocation W20105573192 @default.
• W2010557319 hasOpenAccess W2010557319 @default.
• W2010557319 hasPrimaryLocation W20105573191 @default.
• W2010557319 hasRelatedWork W1965465331 @default.
• W2010557319 hasRelatedWork W1996756924 @default.
• W2010557319 hasRelatedWork W2043420799 @default.
• W2010557319 hasRelatedWork W2074041280 @default.
• W2010557319 hasRelatedWork W2090490918 @default.
• W2010557319 hasRelatedWork W2320647536 @default.
• W2010557319 hasRelatedWork W2355976197 @default.
• W2010557319 hasRelatedWork W2406953269 @default.
• W2010557319 hasRelatedWork W2950352416 @default.
• W2010557319 hasRelatedWork W2496728784 @default.
• W2010557319 isParatext "false" @default.
• W2010557319 isRetracted "false" @default.
• W2010557319 magId "2010557319" @default.
• W2010557319 workType "article" @default.