ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Density functional theory  (2)
  • Computational Chemistry and Molecular Modeling  (1)
Collection
Keywords
Publisher
Years
  • 1
    Electronic Resource
    Electronic Resource
    Theoretical analysis of the electronic structure and reactivity of the CoP3 core in [(triphos)CoP3] (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 187-197 
    Details
    ISSN: 1432-2234
    Keywords: Extended Hückel ; Density functional theory ; Local density approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The electronic structure and reactivity of the compound [(triphos)-CoP3] [triphos=1, 1, 1-tris(diphenylphosphinomethyl)ethane] have been investigated using the semiempirical, extended Hückel (EH) approach, and density functional theory (DFT). The calculations have been performed on the model complex [(PH3)3CoP3]. The orientation of the P3 ring with respect to the (triphos)Co unit and electrophilic addition reactions have been investigated within the local density approximation (LDA). The staggered and eclipsed conformations of the P3 group have been found to have comparable energies and the molecule is stabilized by a strong interaction within thee atomic orbitals (C3v symmetry) mainly involving the 3p z orbitals of phosphorus and 3d xz and 3d yz hybrid metal orbitals. Using H+ as the electrophilic reagent four preferential sites of attack have been probed. The optimized structure of the most stable arrangement of the adduct corresponds to that experimentally observed in the monopositive cation [(triphos)CoP3H]+, which was obtained by protonation of the neutral species. The arrangements of two other favourable sites for the attack correspond to the geometries observed in the derivatives obtained by the electrophilic additions of CH 3 + and, respectively, HgCH 3 + . The geometry of the model complex [(PH3)3Co(P3CH3)]+ has been optimized using DFT-LDA and compared to that of [(triphos)Co(P3CH3)]+.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114986
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Theoretical analysis of the electronic structure and reactivity of the CoP3 core in [(triphos)CoP3] (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 187-197 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Extended Hückel ; Density functional theory ; Local density approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The electronic structure and reactivity of the compound [(triphos)CoP3] [triphos=1, 1, 1-tris(diphenylphosphinomethyl)ethane] have been investigated using the semiempirical, extended Hückel (EH) approach, and density functional theory (DFT). The calculations have been performed on the model complex [(PH3)3CoP3]. The orientation of the P3 ring with respect to the (triphos)Co unit and electrophilic addition reactions have been investigated within the local density approximation (LDA). The staggered and eclipsed conformations of the P3 group have been found to have comparable energies and the molecule is stabilized by a strong interaction within the e atomic orbitals (C3 v symmetry) mainly involving the 3p z orbitals of phosphorus and 3d xz and 3d yz hybrid metal orbitals. Using H+ as the electrophilic reagent four preferential sites of attack have been probed. The optimized structure of the most stable arrangement of the adduct corresponds to that experimentally observed in the monopositive cation [(triphos)CoP3H]+, which was obtained by protonation of the neutral species. The arrangements of two other favourable sites for the attack correspond to the geometries observed in the derivatives obtained by the electrophilic additions of CH+ 3 and, respectively, HgCH+ 3. The geometry of the model complex [(PH3)3Co(P3CH3)]+ has been optimized using DFT–LDA and compared to that of [(triphos)Co(P3CH3)]+.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114986
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Electronic structure of paramagnetic clusters of transition metal ions.See [1] for Part 2. 3. Magnetic properties and scattered wave description of the electronic structure of the hexanuclear octahedral cluster [Fe6(μ3-S)8(PEt3)6] (BPh4)2 (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 903-918 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Spin-polarized Xα-SW calculations of [Fe6(μ3-S)8(PH3)6]2+ as a model of the cluster [Fe6(μ3-S)8(PEt3)6] (BPh4)2 have been performed. The highest occupied energy levels are well separated from empty levels, and up to a maximum of eight electrons can be unpaired, giving a maximum spin state with S = 4. This electronic state is consistent with the magnetic data of [Fe6(μ3-S)8(PEt3)6](BPh 4)2, which have been interpreted using the Heisenberg-Dirac-Van Vleck exchange spin Hamiltonian. The S = 4 state arises from the magnetic coupling between five low-spin (Si = 1/2) and one intermediate-spin (S = 3/2) iron(III) center. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520416
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...