Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb).
Reaction of calcium or ytterbium amalgam with [CpFe(CO)(2)](2) (Fp(2)) gave the isostructural heavy alkaline earth or divalent rare earth compounds [MFp(2)(THF)(3)](2) (M = Ca or Yb) containing two direct Ca-Fe (3.0185(6) Å) or Yb-Fe (2.9892(4) Å) bonds. Density functional theory supports experiment...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2011
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| _version_ | 1797088454976208896 |
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| author | Blake, M Kaltsoyannis, N Mountford, P |
| author_facet | Blake, M Kaltsoyannis, N Mountford, P |
| author_sort | Blake, M |
| collection | OXFORD |
| description | Reaction of calcium or ytterbium amalgam with [CpFe(CO)(2)](2) (Fp(2)) gave the isostructural heavy alkaline earth or divalent rare earth compounds [MFp(2)(THF)(3)](2) (M = Ca or Yb) containing two direct Ca-Fe (3.0185(6) Å) or Yb-Fe (2.9892(4) Å) bonds. Density functional theory supports experiment in finding shorter Yb-Fe than Ca-Fe distances, and Ziegler-Rauk, molecular orbital, and atoms-in-molecules analyses find the M-Fe bonding to be predominantly electrostatic in nature. The Yb-Fe interaction energy and bond critical point electron density are slightly larger than for Ca-Fe, in agreement with the shorter M-Fe bond in the former. The corresponding reaction for magnesium gave MgFp(2)(THF)(4) with two O-bound Fp moieties and no Mg-Fe bond. |
| first_indexed | 2024-03-07T02:50:20Z |
| format | Journal article |
| id | oxford-uuid:ad7973c4-f96f-4270-b6d2-e2554b0174d6 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:50:20Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | oxford-uuid:ad7973c4-f96f-4270-b6d2-e2554b0174d62022-03-27T03:35:44ZHeterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb).Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:ad7973c4-f96f-4270-b6d2-e2554b0174d6EnglishSymplectic Elements at Oxford2011Blake, MKaltsoyannis, NMountford, PReaction of calcium or ytterbium amalgam with [CpFe(CO)(2)](2) (Fp(2)) gave the isostructural heavy alkaline earth or divalent rare earth compounds [MFp(2)(THF)(3)](2) (M = Ca or Yb) containing two direct Ca-Fe (3.0185(6) Å) or Yb-Fe (2.9892(4) Å) bonds. Density functional theory supports experiment in finding shorter Yb-Fe than Ca-Fe distances, and Ziegler-Rauk, molecular orbital, and atoms-in-molecules analyses find the M-Fe bonding to be predominantly electrostatic in nature. The Yb-Fe interaction energy and bond critical point electron density are slightly larger than for Ca-Fe, in agreement with the shorter M-Fe bond in the former. The corresponding reaction for magnesium gave MgFp(2)(THF)(4) with two O-bound Fp moieties and no Mg-Fe bond. |
| spellingShingle | Blake, M Kaltsoyannis, N Mountford, P Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb). |
| title | Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb). |
| title_full | Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb). |
| title_fullStr | Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb). |
| title_full_unstemmed | Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb). |
| title_short | Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb). |
| title_sort | heterobimetallic complexes containing ca fe or yb fe bonds synthesis and molecular and electronic structures of m cpfe co 2 2 thf 3 2 m ca or yb |
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