The first ReI organometallic complex with an organoimido-polyoxometalate ligand

2017 ◽  
Vol 46 (26) ◽  
pp. 8611-8620 ◽  
Author(s):  
Patricio Hermosilla-Ibáñez ◽  
Kerry Wrighton-Araneda ◽  
Gaspar Prado ◽  
Verónica Paredes-García ◽  
Nancy Pizarro ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Organometallic Complex

An electrochemical, spectroscopic and theoretical study of the first ReI complex with a hybrid organoimido-polyoxometalate ligand is presented.

Theoretical Study of The Luminescence Effects in Trinuclear Silver Organometallic Compounds

2001 ◽  
Vol 708 ◽  
Author(s):  
Roberto Salcedo ◽  
L. Enrique Sansores ◽  
Ana Martínez
Keyword(s):  
Theoretical Study ◽  
Organometallic Compounds ◽  
Organometallic Complex

ABSTRACTThe luminescence and related phenomena of a trinuclear silver organometallic complex has been studied from a theoretical viewpoint (B3LYP/6-31G* level). The study takes into account the relation between this compound and the [Au(CH3N=COCH3)3] that has been characterised and studied on the base of its solvoluminescence behaviour.

Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II Interpretation of the IR spectrum

1998 ◽  
Vol 443 (1-3) ◽  
pp. 89-106 ◽  
Author(s):  
I.E. Davidova ◽  
L.A. Gribov ◽  
I.V. Maslov ◽  
V. Dufaud ◽  
G.P. Niccolai ◽  
...  
Keyword(s):  
Ir Spectrum ◽  
Theoretical Study ◽  
Complex Structure ◽  
Organometallic Complex

scholarly journals A Comprehensive Experimental and Theoretical Study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7282
Author(s):  
Agnieszka Łapczuk-Krygier ◽  
Katarzyna Kazimierczuk ◽  
Jerzy Pikies ◽  
Mar Ríos-Gutiérrez
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Organometallic Complex ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Covalent Bonds ◽  
X Ray ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Crystalline System

The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr2 1 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology. The topology of the Electron Localization Function (ELF) and the electron density according to the Quantum Theory of Atoms in Molecules (QTAIM) show no covalent bonds involving the Zr atom, but rather dative, coordinate interactions between the metal and the ligands. This is the first reported case of a Zr complex stabilized by an oxide anion, anionic cyclopentadienyl ligands and rare tetraphosphetane anions.

Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study

1987 ◽  
Vol 84 ◽  
pp. 799-803 ◽  
Author(s):  
Vincenzo Barone ◽  
Francesco Lelj ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Theoretical Study
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