Matches in SemOpenAlex for { <https://semopenalex.org/work/W2566524077> ?p ?o ?g. }
- W2566524077 endingPage "108" @default.
- W2566524077 startingPage "100" @default.
- W2566524077 abstract "The electronic structure of a isomeric series of ruthenophanes containing NHC-cyclophanes derived from imidazolium-linked cyclophanes was studied in the light of energy decomposition analysis and natural bond orbitals. The relative stability, bridge tensions and the metal-ligand bonding situation in a set complexes (1–9) formed by isomers of the i,j-xylylene-linked bis(NHC)cyclophane ligand were determined. Isomers containing aromatic moieties in both anti and syn conformations were evaluated. The relative stability of the isomeric series was evaluate by means of electronic structure calculations at DFT level, including the already synthesized and characterized Baker's complex 1, which was identified as the most stable, followed by complex 4. Our calculations reveal that by using as starting material a imidazolium-linked-m,o-cyclophane salt under similar conditions as used by Baker [1], the complex 4 can be likewise obtained. The calculated strain energies imposed on the ligand tether revealed that the strain in NHC-cyclophanes bridges is considerably high. The EDA-NOCV results concerning metal-ligand bonding situation reveal that the stabilization between the cyclophanes and the {RuCl}+ fragments is mainly due to the orbital term, followed by the electrostatic interaction. The orbital stabilization is comprised mainly of σ-donation from carbenes to ruthenium(II) ion, which is the most significant contribution, followed by the metal→ligand π-backdonation." @default.
- W2566524077 created "2017-01-06" @default.
- W2566524077 creator A5015730623 @default.
- W2566524077 creator A5036468530 @default.
- W2566524077 creator A5044330004 @default.
- W2566524077 creator A5046843703 @default.
- W2566524077 creator A5083163985 @default.
- W2566524077 date "2017-02-01" @default.
- W2566524077 modified "2023-09-30" @default.
- W2566524077 title "Metal-ligand bonding situation in ruthenophanes containing i,j-xylylene-linked bis(NHC)cyclophane ligands" @default.
- W2566524077 cites W143767199 @default.
- W2566524077 cites W1964254089 @default.
- W2566524077 cites W1967457754 @default.
- W2566524077 cites W1967836401 @default.
- W2566524077 cites W1971715386 @default.
- W2566524077 cites W1973088304 @default.
- W2566524077 cites W1974931722 @default.
- W2566524077 cites W1977121325 @default.
- W2566524077 cites W1977904251 @default.
- W2566524077 cites W1979169270 @default.
- W2566524077 cites W1985972058 @default.
- W2566524077 cites W1987707453 @default.
- W2566524077 cites W1989997572 @default.
- W2566524077 cites W1991522518 @default.
- W2566524077 cites W1992882275 @default.
- W2566524077 cites W1999755645 @default.
- W2566524077 cites W2000380304 @default.
- W2566524077 cites W2004226047 @default.
- W2566524077 cites W2004345351 @default.
- W2566524077 cites W2004473371 @default.
- W2566524077 cites W2006652057 @default.
- W2566524077 cites W2022950330 @default.
- W2566524077 cites W2026759627 @default.
- W2566524077 cites W2029076467 @default.
- W2566524077 cites W2030687437 @default.
- W2566524077 cites W2034465848 @default.
- W2566524077 cites W2034768145 @default.
- W2566524077 cites W2036274207 @default.
- W2566524077 cites W2036560114 @default.
- W2566524077 cites W2038269279 @default.
- W2566524077 cites W2038767330 @default.
- W2566524077 cites W2039007199 @default.
- W2566524077 cites W2044591029 @default.
- W2566524077 cites W2045236580 @default.
- W2566524077 cites W2053152824 @default.
- W2566524077 cites W2054141377 @default.
- W2566524077 cites W2055522492 @default.
- W2566524077 cites W2055770627 @default.
- W2566524077 cites W2056892790 @default.
- W2566524077 cites W2057240944 @default.
- W2566524077 cites W2061004904 @default.
- W2566524077 cites W2061588514 @default.
- W2566524077 cites W2062305457 @default.
- W2566524077 cites W2062536354 @default.
- W2566524077 cites W2062919823 @default.
- W2566524077 cites W2067718414 @default.
- W2566524077 cites W2071325709 @default.
- W2566524077 cites W2071922898 @default.
- W2566524077 cites W2072033384 @default.
- W2566524077 cites W2075909617 @default.
- W2566524077 cites W2078808645 @default.
- W2566524077 cites W2080709819 @default.
- W2566524077 cites W2085667532 @default.
- W2566524077 cites W2086885680 @default.
- W2566524077 cites W2086957099 @default.
- W2566524077 cites W2090051426 @default.
- W2566524077 cites W2091208014 @default.
- W2566524077 cites W2092157292 @default.
- W2566524077 cites W2092400533 @default.
- W2566524077 cites W2093884273 @default.
- W2566524077 cites W2096747776 @default.
- W2566524077 cites W2100627556 @default.
- W2566524077 cites W2119086334 @default.
- W2566524077 cites W2133386274 @default.
- W2566524077 cites W2149077679 @default.
- W2566524077 cites W2150345533 @default.
- W2566524077 cites W2161228776 @default.
- W2566524077 cites W2164717842 @default.
- W2566524077 cites W2164901499 @default.
- W2566524077 cites W2167872912 @default.
- W2566524077 cites W2171746201 @default.
- W2566524077 cites W2949126576 @default.
- W2566524077 cites W2949732095 @default.
- W2566524077 cites W2949966578 @default.
- W2566524077 cites W2952116117 @default.
- W2566524077 cites W4255389013 @default.
- W2566524077 cites W2064396221 @default.
- W2566524077 doi "https://doi.org/10.1016/j.jorganchem.2016.12.005" @default.
- W2566524077 hasPublicationYear "2017" @default.
- W2566524077 type Work @default.
- W2566524077 sameAs 2566524077 @default.
- W2566524077 citedByCount "3" @default.
- W2566524077 countsByYear W25665240772017 @default.
- W2566524077 countsByYear W25665240772018 @default.
- W2566524077 countsByYear W25665240772022 @default.
- W2566524077 crossrefType "journal-article" @default.
- W2566524077 hasAuthorship W2566524077A5015730623 @default.
- W2566524077 hasAuthorship W2566524077A5036468530 @default.