Výsledky vyhledávání - "d electron count"

New Rubidium-Containing Mixed-Metal Titanium Hollandites

Autor: Mark D. Smith, Mohammad Usman, Theodore M. Besmann, Hans-Conrad zur Loye, Gregory Morrison, Vancho Kocevski

Publikováno v: Crystal Growth & Design. 20:2398-2405

A family of rubidium containing mixed-metal titanates, RbxMyTi8-yO16 (M = Mg, Mn, Fe, Ni, and Cu) was prepared as high quality single crystals employing a molten RbCl-RbF flux at 850 °C. This is th...

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https://doi.org/10.1021/acs.cgd.9b01560

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Synthesis and Characterization of Cobalt(II) N,N′-Diphenylazodioxide Complexes

Autor: Kylin A. Emhoff, Teya S. Eshelman, W. Christopher Boyd, Wiley J. Youngs, Michael A. DeBord, Philipp Sikatzki, Sydney R. Simpson, Matthew J. Panzner, Haitham Kalil, Michael L. Stromyer, Lakshmi Balaraman, Ahmed M.H. Salem, James R. Beemiller

Publikováno v: ACS Omega
ACS Omega, Vol 3, Iss 11, Pp 16021-16027 (2018)

Removal of chloride from CoCl2 with TlPF6 in acetonitrile, followed by addition of excess nitrosobenzene, yielded the eight-coordinate cobalt(II) complex salt [Co{Ph(O)NN(O)Ph}4](PF6)2, shown by single-crystal X-ray analysis to have a distorted tetra

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https://doi.org/10.1021/acsomega.8b01200

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A DFT Survey of the Effects of d‐Electron Count and Metal Identity on the Activation and Functionalization of C−H Bonds for Mid to Late Transition Metals

Autor: Thomas R. Cundari, Catherine A. Moulder

Publikováno v: Israel Journal of Chemistry. 57:1023-1031

The contribution of metal identity to the activation and functionalization of methane by a series of three-coordinate imide complexes is evaluated in silico for a 3-by-3 block of metals from Fe to Pt. Three mechanisms were studied: oxidative addition

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https://doi.org/10.1002/ijch.201700066

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d-electron count, ion-pairing and diagonal twist angles in metallo-bis(dithiolene) complexes

Autor: Bruce A. Kowert, Charles C. Kirkpatrick, John N. Truong

Publikováno v: Journal of Computational Chemistry. 38:93-100

Electronic structure calculations for late transition metals coordinated by two dithiolene ligands are found to be consistent with existing structures and also predict the geometries of Ni(I) species for which no solid state structures have been repo

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https://doi.org/10.1002/jcc.24524

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The Solution of Applied Problems of Complex Compounds with the d-Elements Central Atoms Surrounded by Octahedral Ligand Based on the Theory of Crystal Field

Autor: T. R. Tatarchuk, U. L. Kush, H. O. Sirenko

Publikováno v: Фізика і хімія твердого тіла, Vol 16, Iss 1, Pp 145-154 (2016)

The crystal field theory as applied to complex compounds of d-elements surrounded by octahedral ligans was described. Ligand field causes the splitting of d-orbitals, which is characterized by the energy splitting Δo. The spectrochemical series of l

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http://journals.pu.if.ua/index.php/pcss/article/view/727

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Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis

Autor: Jeremy N. Harvey, Balazs Pinter, Paul Geerlings, Frank De Proft, Artiom Chankisjijev

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany). 24(20)

In this study, an intuitive concept is derived, which explains the characteristic dependence of spin-state energetics on the exact exchange admixture of DFT functionals in the case of octahedral transition metal complexes. The change in electron dens

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69b1acb9a4031ca351e57f453c20f522
https://pubmed.ncbi.nlm.nih.gov/29114944

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Methane C-H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study

Autor: Ahmad Najafian, Thomas R. Cundari

Publikováno v: Inorganic chemistry. 56(20)

This paper reports a density functional theory study of 3d transition-metal methoxide complexes with potentially redox-noninnocent pincer supporting ligands for methane C-H bond activation to form methanol (LnM-OMe + CH4 → LnM-Me + CH3OH). The thre

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https://pubmed.ncbi.nlm.nih.gov/28937744

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Group 12 metal complexes of (2-piperazine-1-yl-ethyl)-pyridin-2-yl-methylene-amine: rare participation of terminal piperazine N in coordination leads to structural diversity

Autor: Suranjana Purkait, Ennio Zangrando, Gabriel Aullón, Prateeti Chakraborty

By using a potential tridentate ligand L ((2-piperazine-1-yl-ethyl)-pyridin-2-yl-methylene-amine), a series of group 12 metal complexes namely, [ZnLHCl2][Zn2LCl5]·2H2O (1), [CdL(SCN)2(CH3OH)]n (2), and [Hg(l-pyCO)Cl2] (3), were synthesized and struc

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http://hdl.handle.net/11368/2901755

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From Widely Accepted Concepts in Coordination Chemistry to Inverted Ligand Fields

Autor: Andrés Falceto, Gabriele Manca, Carlo Mealli, Tao Zeng, Santiago Alvarez, Thomas J. Cahill, Roald Hoffmann

Publikováno v: Chemical reviews 116 (2016): 8173–8192. doi:10.1021/acs.chemrev.6b00251
info:cnr-pdr/source/autori:Hoffmann, Roald; Alvarez, Santiago; Mealli, Carlo; Falceto, Andrés; Cahill, Thomas J.; Zeng, Tao; Manca, Gabriele/titolo:From Widely Accepted Concepts in Coordination Chemistry to Inverted Ligand Fields/doi:10.1021%2Facs.chemrev.6b00251/rivista:Chemical reviews/anno:2016/pagina_da:8173/pagina_a:8192/intervallo_pagine:8173–8192/volume:116

We begin with a brief historical review of the development of our understanding of the normal ordering of nd orbitals of a transition metal interacting with ligands, the most common cases being three below two in an octahedral environment, two below

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https://pubmed.ncbi.nlm.nih.gov/27398715

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Co-ordination behaviour of a novel tristhiourea tripodal ligand; structural variations in a series of transition metal complexes

Autor: Fawaz A. Saad, Benson M. Kariuki, Angelo James Amoroso, James C. Knight

Publikováno v: Dalton transactions (Cambridge, England : 2003). 45(25)

The co-ordination chemistry of a tristhiourea tris(2-pyridylmethyl)amine ligand (L1) with a series of transition metal ions has been investigated. Crystallographic data show that large metal ions, with no geometrical preferences , such as Mn(II) and

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https://pubmed.ncbi.nlm.nih.gov/27240882

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