FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3153886641> ?p ?o ?g. }

• W3153886641 endingPage "645" @default.
• W3153886641 startingPage "623" @default.
• W3153886641 abstract "DFT calculations have been carried out for coordinatively saturated neutral and charged carbonyl complexes [M(CO)n]q where M is a metal atom of groups 2–10. The model compounds M(CO)2 (M = Ca, Sr, Ba) and the experimentally observed [Ba(CO)]+ were also studied. The bonding situation has been analyzed with a variety of charge and energy partitioning approaches. It is shown that the Dewar–Chatt–Duncanson model in terms of M ← CO σ-donation and M → CO π-backdonation is a valid approach to explain the M–CO bonds and the trend of the CO stretching frequencies. The carbonyl ligands of the neutral complexes carry a negative charge, and the polarity of the M–CO bonds increases for the less electronegative metals, which is particularly strong for the group 4 and group 2 atoms. The NBO method delivers an unrealistic charge distribution in the carbonyl complexes, while the AIM approach gives physically reasonable partial charges that are consistent with the EDA-NOCV calculations and with the trend of the C–O stretching frequencies. The AdNDP method provides delocalized MOs which are very useful models for the carbonyl complexes. Deep insight into the nature of the metal–CO bonds and quantitative information about the strength of the [M] ← (CO)8 σ-donation and [M(d)] → (CO)8 π-backdonation visualized by the deformation densities are provided by the EDA-NOCV method. The large polarity of the M–CO π orbitals toward the CO end in the alkaline earth octacarbonyls M(CO)8 (M = Ca, Sr, Ba) leads to small values for the delocalization indices δ(M–C) and δ(M···O) and significant overlap between adjacent CO groups, but the origin of the charge migration and the associated red-shift of the C–O stretching frequencies is the [M(d)] → (CO)8 π-backdonation. The heavier alkaline earth metals calcium, strontium and barium use their s/d valence orbitals for covalent bonding. They are therefore to be assigned to the transition metals." @default.
• W3153886641 created "2021-04-26" @default.
• W3153886641 creator A5009883474 @default.
• W3153886641 creator A5033413160 @default.
• W3153886641 creator A5035919046 @default.
• W3153886641 creator A5046362125 @default.
• W3153886641 creator A5056142320 @default.
• W3153886641 creator A5061697577 @default.
• W3153886641 date "2021-04-19" @default.
• W3153886641 modified "2023-10-16" @default.
• W3153886641 title "Metal–CO Bonding in Mononuclear Transition Metal Carbonyl Complexes" @default.
• W3153886641 cites W1549013657 @default.
• W3153886641 cites W162134388 @default.
• W3153886641 cites W171613006 @default.
• W3153886641 cites W1874293011 @default.
• W3153886641 cites W1964557531 @default.
• W3153886641 cites W1965299221 @default.
• W3153886641 cites W1965868621 @default.
• W3153886641 cites W1972970816 @default.
• W3153886641 cites W1973088304 @default.
• W3153886641 cites W1978765368 @default.
• W3153886641 cites W1982527976 @default.
• W3153886641 cites W1985548136 @default.
• W3153886641 cites W1987421648 @default.
• W3153886641 cites W1988091937 @default.
• W3153886641 cites W1989336284 @default.
• W3153886641 cites W1991745956 @default.
• W3153886641 cites W1995393458 @default.
• W3153886641 cites W1996511345 @default.
• W3153886641 cites W1997233979 @default.
• W3153886641 cites W1998428238 @default.
• W3153886641 cites W1999233351 @default.
• W3153886641 cites W2002944904 @default.
• W3153886641 cites W2004933104 @default.
• W3153886641 cites W2005061184 @default.
• W3153886641 cites W2010073896 @default.
• W3153886641 cites W2015723183 @default.
• W3153886641 cites W2017136744 @default.
• W3153886641 cites W2018085659 @default.
• W3153886641 cites W2021900786 @default.
• W3153886641 cites W2025514912 @default.
• W3153886641 cites W2025953481 @default.
• W3153886641 cites W2026408165 @default.
• W3153886641 cites W2027066802 @default.
• W3153886641 cites W2029188333 @default.
• W3153886641 cites W2029802041 @default.
• W3153886641 cites W2030970551 @default.
• W3153886641 cites W2032074916 @default.
• W3153886641 cites W2032123971 @default.
• W3153886641 cites W2034445098 @default.
• W3153886641 cites W2035277985 @default.
• W3153886641 cites W2042506700 @default.
• W3153886641 cites W2045731670 @default.
• W3153886641 cites W2046162302 @default.
• W3153886641 cites W2050170853 @default.
• W3153886641 cites W2057962591 @default.
• W3153886641 cites W2058221878 @default.
• W3153886641 cites W2065822528 @default.
• W3153886641 cites W2066975750 @default.
• W3153886641 cites W2070893475 @default.
• W3153886641 cites W2073174394 @default.
• W3153886641 cites W2073813840 @default.
• W3153886641 cites W2075909617 @default.
• W3153886641 cites W2075989515 @default.
• W3153886641 cites W2079325065 @default.
• W3153886641 cites W2080506484 @default.
• W3153886641 cites W2082035310 @default.
• W3153886641 cites W2082114678 @default.
• W3153886641 cites W2084148380 @default.
• W3153886641 cites W2085782180 @default.
• W3153886641 cites W2087890886 @default.
• W3153886641 cites W2087984561 @default.
• W3153886641 cites W2091208014 @default.
• W3153886641 cites W2092157292 @default.
• W3153886641 cites W2093979522 @default.
• W3153886641 cites W2094014451 @default.
• W3153886641 cites W2097854129 @default.
• W3153886641 cites W2108446403 @default.
• W3153886641 cites W2113705189 @default.
• W3153886641 cites W2116373706 @default.
• W3153886641 cites W2117813821 @default.
• W3153886641 cites W2119547517 @default.
• W3153886641 cites W2125985071 @default.
• W3153886641 cites W2132525235 @default.
• W3153886641 cites W2135261637 @default.
• W3153886641 cites W2136865058 @default.
• W3153886641 cites W2150345533 @default.
• W3153886641 cites W2150697053 @default.
• W3153886641 cites W2162436821 @default.
• W3153886641 cites W2162581600 @default.
• W3153886641 cites W2170676330 @default.
• W3153886641 cites W224706799 @default.
• W3153886641 cites W2272396629 @default.
• W3153886641 cites W2275648350 @default.
• W3153886641 cites W2319037330 @default.
• W3153886641 cites W2325338962 @default.
• W3153886641 cites W2331573337 @default.
• W3153886641 cites W2489313534 @default.

• next