Transition Metal Chemistry. The Valence Shell in d-Block Chemistry J. Am. Chem. Soc. 1995, 117, 7300

Gerloch, M.; Constable, E. C.

doi:10.1021/ja9654241

Cited by 5 publications

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“…The rather ionic character of the TM-ligand bond and the much smaller radius of the 3d compared to the 4s orbital has led to suggest that the TM-ligand bond is mainly governed by 4s and 4p-orbitals, whereas the 3d-electrons are inactive being mainly spectators (or spectroscopic probes) for the chemical bond [54]. Based on our analysis we cannot confirm this point.…”

Section: Discussionmentioning

confidence: 69%

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Atanasov

Daul

Fowe

2005

Monatshefte für Chemie

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Summary. Metal-ligand bonding in transition metal halide molecules and complexes with different central ions, oxidations states, and coordination numbers: Cr III X 6 3À , Cr IV X 4 , Cr II X 2 (X ¼ F,Cl,Br,I),3þ (M ¼ Cr,Co) and Re 2 Cl 8 2À has been studied in terms of the Extended Transition State (ETS) energy patitioning scheme within the DFT and electron density analysis (the Laplacian of the electron density and the electronic localization function). Bonding is found to be dominated by ionicity in all cases, especially so for complexes with higher coordination numbers. Covalent contributions to the metal-ligand bond are found to be mainly due to the ndelectrons and to lesser extent due to the metal (n þ 1)s and (n þ 1)p-orbitals, contributions from (n þ 1)s increasing when going to lower coordination numbers. Metal-ligand bonding analysis have been used in order to check some concepts emerging from ligand field theory when applied to the spectroscopy and magnetism of transition metal complexes. It is pointed out that for complexes of high symmetry (MX 6 , O h , MX 4 , T d , and MX 2 , D 1h ) electron density analyses gain interpretative power when partitioned into contributions from occupied orbitals of different symmetry.

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Section: Discussionmentioning

confidence: 69%

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Atanasov

Daul

Fowe

2005

Monatshefte für Chemie

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“…The low spin d 6 configuration of these dinuclear complexes provides filled orbitals of proper symmetry at the metal centers which can interact with the low lying p * orbital of the ligands. One should therefore expect a band attributable to the metal to ligand charge transfer (MLCT) t 2g / p * transition in their electronic spectra [32,33]. The electronic spectra of these complexes display a medium intensity band in the UVevis region.…”

Section: Uvevis Spectroscopymentioning

confidence: 99%

Study of half sandwich platinum group metal complexes containing tetradentate N-donor ligand bearing two di-pyridylamine units linked by an aromatic spacer

Gupta

Gloria

Therrien

et al. 2011

Journal of Organometallic Chemistry

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“…[3,4] The resulting wealth of unusual magnetic and spectroscopic phenomena is an interesting challenge for electronic structure theory. [5][6][7][8] The present study is concerned with the class of 3d-M(smif) 2 complexes ("smif" = 1,3-di(2-pyridyl)-2-azapropenide).…”

Section: Introductionmentioning

confidence: 99%

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

et al. 2011

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We carry out a theoretical investigation of the recently reported M(smif)(2) series1,2 and find a number of interesting phenomena. These include complex potential energy surfaces with near-degenerate stationary points, low-lying states, non-trivial electron configurations, as well as non-innocent ligand behavior. The M(smif)(2) exhibit a delicate balance between geometry and electronic structure, which has implications not only for their reactivity but also for controlling their properties through ligand design. We address methodological issues and show how conceptual quantities such as oxidation states and electronic configurations can be extracted through a simple analysis of the electron and spin densities-without a complicated examination of the underlying orbitals.

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Transition Metal Chemistry. The Valence Shell in d-Block Chemistry J. Am. Chem. Soc. 1995, 117, 7300

Cited by 5 publications

References 0 publications

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Study of half sandwich platinum group metal complexes containing tetradentate N-donor ligand bearing two di-pyridylamine units linked by an aromatic spacer

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

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Transition Metal Chemistry. The Valence Shell in d-Block Chemistry J. Am. Chem. Soc. 1995, 117, 7300

Cited by 5 publications

References 0 publications

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Study of half sandwich platinum group metal complexes containing tetradentate N-donor ligand bearing two di-pyridylamine units linked by an aromatic spacer

A Theoretical Study of the 3d‐M(smif)2Complexes: Structure, Magnetism, and Oxidation States

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A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States