FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2081609736> ?p ?o ?g. }

• W2081609736 endingPage "50" @default.
• W2081609736 startingPage "41" @default.
• W2081609736 abstract "Abstract Density functional theory (DFT) calculations were conducted to elucidate why complexes bearing both phosphenium and phosphite ligands in a cis position do not take an OR-bridging form and why complexes bearing both silylene and alkoxysilyl ligands in a cis position prefer an OR-bridging form. Energy profiles, geometries, and electronic structures along the transformation pathways from the non-bridging to the bridging forms were analyzed for four phosphenium phosphite complexes, cis-[Mo(CO)4{P(NMeCH2)2}{P(NMeCH2)2(OMe)}]+ (1), CpMo(CO){P(NMeCH2)2}{P(NMeCH2)2(OMe)} (2), CpMo(CO){PMe2}{PMe2(OMe)} (3), cis-[Mo(CO)4(PR2){PR2(OMe)}]+ (R = Me, Et, n-Pr) (4), and a silylene alkoxysilyl complex CpMo(CO)2{(SiMe2)2(OMe)} (Si1). The DFT B3LYP/SBKJC(d) calculations for phosphenium phosphite complexes 1 and 2 revealed that there are two local minima (LM), both of which are non-bridging forms with similar energy levels, and one bridging form as a transition state (TS), which connects one non-bridging form and its mirror-image complex. These are consistent with the experimental results. In contrast, for silylene alkoxysilyl complex Si1, both bridging and non-bridging forms are LM. The former is more stable than the latter by 21.07 kcal/mol. The TS directly connects them in association with the rotation of the silyl ligand. The quite small activation energy less than 2 kcal/mol and the large energy difference between the two LM are consistent with the experimental results that only the bridging form has been reported to date. Phosphenium phosphite complexes 3 and 4 with alkyl substituents in place of amino substituents on the phosphenium P were also subjected to DFT calculations. The energy profile of 3 was found to be similar to those of 1 and 2. However, non-bridging and bridging forms were both LM for 4. The bridging form was estimated to be easily transformed to the non-bridging form, because the non-bridging form is more stable in energy and the activation energy from the bridging form is less than 1 kcal/mol for 4a. Charge accumulation in the bonding region, nuclear repulsion among the ligands, and the stability of E–O–E bond formation (E = P, Si) were considered to be decisive factors for the geometric feature." @default.
• W2081609736 created "2016-06-24" @default.
• W2081609736 creator A5030221214 @default.
• W2081609736 creator A5040245200 @default.
• W2081609736 creator A5044627640 @default.
• W2081609736 creator A5075395680 @default.
• W2081609736 date "2012-01-01" @default.
• W2081609736 modified "2023-09-25" @default.
• W2081609736 title "A DFT study on geometric preference of non-bridging form to bridging form in molybdenum complexes with phosphenium ligand" @default.
• W2081609736 cites W1974667766 @default.
• W2081609736 cites W1978856191 @default.
• W2081609736 cites W1981548068 @default.
• W2081609736 cites W1983396869 @default.
• W2081609736 cites W1993461592 @default.
• W2081609736 cites W1996382054 @default.
• W2081609736 cites W1999035362 @default.
• W2081609736 cites W2009813940 @default.
• W2081609736 cites W2012673304 @default.
• W2081609736 cites W2014767176 @default.
• W2081609736 cites W2016196330 @default.
• W2081609736 cites W2023271753 @default.
• W2081609736 cites W2027559032 @default.
• W2081609736 cites W2027716126 @default.
• W2081609736 cites W2035971597 @default.
• W2081609736 cites W2037223803 @default.
• W2081609736 cites W2039995847 @default.
• W2081609736 cites W2045264067 @default.
• W2081609736 cites W2056598483 @default.
• W2081609736 cites W2079458939 @default.
• W2081609736 cites W2087672213 @default.
• W2081609736 cites W2089321325 @default.
• W2081609736 cites W2143981217 @default.
• W2081609736 doi "https://doi.org/10.1016/j.jorganchem.2011.10.014" @default.
• W2081609736 hasPublicationYear "2012" @default.
• W2081609736 type Work @default.
• W2081609736 sameAs 2081609736 @default.
• W2081609736 citedByCount "3" @default.
• W2081609736 countsByYear W20816097362014 @default.
• W2081609736 countsByYear W20816097362018 @default.
• W2081609736 countsByYear W20816097362022 @default.
• W2081609736 crossrefType "journal-article" @default.
• W2081609736 hasAuthorship W2081609736A5030221214 @default.
• W2081609736 hasAuthorship W2081609736A5040245200 @default.
• W2081609736 hasAuthorship W2081609736A5044627640 @default.
• W2081609736 hasAuthorship W2081609736A5075395680 @default.
• W2081609736 hasConcept C115624301 @default.
• W2081609736 hasConcept C147597530 @default.
• W2081609736 hasConcept C152365726 @default.
• W2081609736 hasConcept C174348530 @default.
• W2081609736 hasConcept C178790620 @default.
• W2081609736 hasConcept C179104552 @default.
• W2081609736 hasConcept C185592680 @default.
• W2081609736 hasConcept C2776758007 @default.
• W2081609736 hasConcept C31258907 @default.
• W2081609736 hasConcept C41008148 @default.
• W2081609736 hasConcept C544956773 @default.
• W2081609736 hasConcept C549387045 @default.
• W2081609736 hasConcept C55352516 @default.
• W2081609736 hasConcept C71240020 @default.
• W2081609736 hasConcept C8010536 @default.
• W2081609736 hasConceptScore W2081609736C115624301 @default.
• W2081609736 hasConceptScore W2081609736C147597530 @default.
• W2081609736 hasConceptScore W2081609736C152365726 @default.
• W2081609736 hasConceptScore W2081609736C174348530 @default.
• W2081609736 hasConceptScore W2081609736C178790620 @default.
• W2081609736 hasConceptScore W2081609736C179104552 @default.
• W2081609736 hasConceptScore W2081609736C185592680 @default.
• W2081609736 hasConceptScore W2081609736C2776758007 @default.
• W2081609736 hasConceptScore W2081609736C31258907 @default.
• W2081609736 hasConceptScore W2081609736C41008148 @default.
• W2081609736 hasConceptScore W2081609736C544956773 @default.
• W2081609736 hasConceptScore W2081609736C549387045 @default.
• W2081609736 hasConceptScore W2081609736C55352516 @default.
• W2081609736 hasConceptScore W2081609736C71240020 @default.
• W2081609736 hasConceptScore W2081609736C8010536 @default.
• W2081609736 hasIssue "1" @default.
• W2081609736 hasLocation W20816097361 @default.
• W2081609736 hasOpenAccess W2081609736 @default.
• W2081609736 hasPrimaryLocation W20816097361 @default.
• W2081609736 hasRelatedWork W11260415 @default.
• W2081609736 hasRelatedWork W17899501 @default.
• W2081609736 hasRelatedWork W22339105 @default.
• W2081609736 hasRelatedWork W24646854 @default.
• W2081609736 hasRelatedWork W25218564 @default.
• W2081609736 hasRelatedWork W30144139 @default.
• W2081609736 hasRelatedWork W30273531 @default.
• W2081609736 hasRelatedWork W3823192 @default.
• W2081609736 hasRelatedWork W5169066 @default.
• W2081609736 hasRelatedWork W5532829 @default.
• W2081609736 hasVolume "697" @default.
• W2081609736 isParatext "false" @default.
• W2081609736 isRetracted "false" @default.
• W2081609736 magId "2081609736" @default.
• W2081609736 workType "article" @default.