FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023496183> ?p ?o ?g. }

• W2023496183 endingPage "4309" @default.
• W2023496183 startingPage "4309" @default.
• W2023496183 abstract "The multi-faceted bonding of CO in molecular phosphorus compounds is described using calculated P–C bond strengths as a criterion. Full compliance matrices at coupled cluster level of HPCO (1a), singlet oxaphosphirane-3-ylidene HP(η2-CO)), the dimer (HPCO)2 as well as PCH, HPCH2 and H2P–CH3 were calculated to obtain quantifiable data and enable comparison. The quest for CO coordination and activation was examined for phosphaketenes 1a–f: the P–C compliance constants (in Å mdyn−1) reveal a clear trend that shows a weakening of the P–CO bond strength from 1a to mono-ligation as in [(OC)5W{P(CO)Me}] (1c) (0.301), in H3BP(CO)Me (1b) (0.322), to bis-ligation as in [{(OC)5W}2P(CO)R] (1f) (0.488) to (H3BP)2(CO)Me (1d) (0.649). Availability of p-type electron density at phosphorus drastically strengthens the P–CO bond and weakens the C–O bond via π–back-donation, bis complexes are better described as weak CO (C→P) adducts to phosphorus. In complexes [(OC)5W{P(CO)R}] the CO activation by phosphorus equals that of CO activation through tungsten in pentacarbonyltungsten complexes. A comparative study of various CO bonding motifs in molecular compounds indicates that acyclic (2) or cyclic diphospha-urea derivatives (2–5) or isomers (6) display P–CO bond strengths (compliance constants range 0.502–0.640) well below that of the P–C bond of H2P–CH3 (0.364), thus providing insight into the bonding and the ease of CO extrusion, experimentally known for some cases. A highly unusual adduct of CO was obtained in silico through two-fold P-ligation in diphosphiren-3-ones 2a–d, the parent compound of which was found to be properly described as a side-on (PP)→(CO) complex, in contrast to its aza-analogue 2aN. A drastic weakening of the P–CO bond strength is observed from P2CO (2a) (0.502) to the C2-symmetrical (H3BP)2CO (2b) (0.913); the latter represents an extreme case of a weakly bound CO. Furthermore, calculated 31P NMR shifts and scalar 1J(P,E) couplings were correlated with P–CO and PC–O compliance constants as a tool for experimentalists." @default.
• W2023496183 created "2016-06-24" @default.
• W2023496183 creator A5014944013 @default.
• W2023496183 creator A5034370696 @default.
• W2023496183 creator A5082971547 @default.
• W2023496183 date "2013-01-01" @default.
• W2023496183 modified "2023-10-17" @default.
• W2023496183 title "Coordination of CO to low-valent phosphorus centres and other related P–C bonding situations. A theoretical case study" @default.
• W2023496183 cites W1436326676 @default.
• W2023496183 cites W1498162837 @default.
• W2023496183 cites W1526699452 @default.
• W2023496183 cites W1532595750 @default.
• W2023496183 cites W1929861762 @default.
• W2023496183 cites W1963690222 @default.
• W2023496183 cites W1964514751 @default.
• W2023496183 cites W1966949133 @default.
• W2023496183 cites W1971275758 @default.
• W2023496183 cites W1971456565 @default.
• W2023496183 cites W1972310344 @default.
• W2023496183 cites W1974020605 @default.
• W2023496183 cites W1975091433 @default.
• W2023496183 cites W1976521324 @default.
• W2023496183 cites W1979991289 @default.
• W2023496183 cites W1981000560 @default.
• W2023496183 cites W1981491729 @default.
• W2023496183 cites W1982132588 @default.
• W2023496183 cites W1982737189 @default.
• W2023496183 cites W1983032054 @default.
• W2023496183 cites W1985542788 @default.
• W2023496183 cites W1985548136 @default.
• W2023496183 cites W1986869409 @default.
• W2023496183 cites W1987197134 @default.
• W2023496183 cites W1987746729 @default.
• W2023496183 cites W1988091937 @default.
• W2023496183 cites W1988871106 @default.
• W2023496183 cites W1988939240 @default.
• W2023496183 cites W1991061109 @default.
• W2023496183 cites W1992501538 @default.
• W2023496183 cites W1994567008 @default.
• W2023496183 cites W1999416126 @default.
• W2023496183 cites W2005975321 @default.
• W2023496183 cites W2010363576 @default.
• W2023496183 cites W2010650068 @default.
• W2023496183 cites W2010799271 @default.
• W2023496183 cites W2012418741 @default.
• W2023496183 cites W2012933943 @default.
• W2023496183 cites W2013846827 @default.
• W2023496183 cites W2014324873 @default.
• W2023496183 cites W2015706965 @default.
• W2023496183 cites W2015723183 @default.
• W2023496183 cites W2016372850 @default.
• W2023496183 cites W2016823277 @default.
• W2023496183 cites W2020074304 @default.
• W2023496183 cites W2020114693 @default.
• W2023496183 cites W2020620764 @default.
• W2023496183 cites W2021377183 @default.
• W2023496183 cites W2023271753 @default.
• W2023496183 cites W2023978706 @default.
• W2023496183 cites W2024795223 @default.
• W2023496183 cites W2025291192 @default.
• W2023496183 cites W2025899426 @default.
• W2023496183 cites W2026140066 @default.
• W2023496183 cites W2026250635 @default.
• W2023496183 cites W2026520782 @default.
• W2023496183 cites W2027147151 @default.
• W2023496183 cites W2029447024 @default.
• W2023496183 cites W2029792202 @default.
• W2023496183 cites W2032855725 @default.
• W2023496183 cites W2032857270 @default.
• W2023496183 cites W2033291179 @default.
• W2023496183 cites W2033564888 @default.
• W2023496183 cites W2035839127 @default.
• W2023496183 cites W2036883030 @default.
• W2023496183 cites W2037935642 @default.
• W2023496183 cites W2039192325 @default.
• W2023496183 cites W2043608773 @default.
• W2023496183 cites W2043746850 @default.
• W2023496183 cites W2044477622 @default.
• W2023496183 cites W2047315102 @default.
• W2023496183 cites W2054633659 @default.
• W2023496183 cites W2055206190 @default.
• W2023496183 cites W2055230539 @default.
• W2023496183 cites W2060013781 @default.
• W2023496183 cites W2061758685 @default.
• W2023496183 cites W2062925914 @default.
• W2023496183 cites W2063236971 @default.
• W2023496183 cites W2067718414 @default.
• W2023496183 cites W2068509190 @default.
• W2023496183 cites W2068614549 @default.
• W2023496183 cites W2068617439 @default.
• W2023496183 cites W2068653676 @default.
• W2023496183 cites W2069006374 @default.
• W2023496183 cites W2073918629 @default.
• W2023496183 cites W2074274403 @default.
• W2023496183 cites W2076838344 @default.
• W2023496183 cites W2077558354 @default.
• W2023496183 cites W2079368317 @default.
• W2023496183 cites W2081170217 @default.

• next