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Concept

Tetrahedral molecular geometry

Related publications (30)

Syntheses, structures and properties of cobalt and manganese complexes based on pyridine-2,3,5,6-tetracarboxylic acid

Chi Wai Cheung, Weijin Wang

Two new complexes based on pyridine-2,3,5,6-tetracarboxylic acid(H(4)pdtc) as ligand, {[Co-2(pdtc)(H2O)(4)]center dot H2O}(n) (1) and {Mn-2(pdtc)(H2O)(4)}(n) (2), have been obtained by hydrothermal syntheses and characterized by IR, elemental analysis, X-r ...

Elsevier Science Bv2015

Structure Sensitivity of 2-Methyl-3-butyn-2-ol Hydrogenation on Pd: Computational and Experimental Modeling

Lioubov Kiwi, Rocio Micaela Crespo Quesada

In the frame of DFT paradigms, the adsorption of 2-methyl-3-butyn-2-ol (MBY) and 2-methyl-3-buten-2-ol (MBE) on a Pd-30 cluster, including both {100} and {111} faces, was studied along with the pathways involved in the hydrogenation, taking place on plane ...

American Chemical Society2014

Synthesis and structural elucidation of bioactive triorganotin (IV) derivatives of sodium deoxycholate

Rosario Scopelliti

Trimethyl (1), tributyl (2), and triphenyl tin (3) derivatives of sodium (R)-4-((3R, 5R, 8R, 9S, 10S, 12S, 13R, 14S, 17R)-3,12-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a] phenanthren-17-yl)pentanoate (sodium deoxycholate) were synthesized by re ...

Taylor & Francis Ltd2014

Syntheses, structures and properties of silver(I) complexes constructed from nitrogenous aromatic heterocyclic carboxylic acids and N-donor ligands

Chi Wai Cheung

Four new coordination complexes with silver(I) ions and nitrogenous aromatic heterocyclic carboxylic ligands, namely [AB(4)(Pac)(Phen)(4)]center dot 8H(2)O (1), {[AB(4)(Pztc)(bPe)(3)] center dot 5H(2)O}(n) (2), [Ag-4(Hmptc)(2)(4,4'-bPY)(3)] center dot 4.5H ...

Elsevier2014

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Marco Eli Reinhard, Frederico Alves Lima

We present an iron K-edge X-ray absorption study of carboxymyoglobin (MbCO), nitrosylmyoglobin (MbNO), oxymyoglobin (MbO(2)), cyanomyoglobin (MbCN), aquomet myoglobin (metMb) and unligated myoglobin (deoxyMb) in physiological media. The analysis of the XAN ...

2014

New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

Kurt Schenk

Described are the synthesis and characterization of two, potentially tetradentate, N2S2 Schiff-base ligands, containing a disulfide bond, N,N'-bis(3-phenylprop-2-en-l-ylidene)-2,2'-disulfanediyldianiline (L-1) and N,N'-bis(3,3-diphenylprop-2-en-1-ylidene)- ...

Elsevier2014

Harvesting UV Photons for Solar Energy Conversion Applications

Jacques-Edouard Moser, Magdalena Anna Marszalek, Mateusz Barnaba Wielopolski

We report the synthesis and characterization of five new donor–π–spacer–acceptor dye molecules with a diphenylamine donor, fluorene–1,2,5-oxadiazole spacers and a range of acceptor/anchor groups (carboxylic acid 1, cyanoacrylic acid 2 and 3, alcohol 4 and ...

Royal Soc Chemistry2014

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

Ursula Röthlisberger, Majed Chergui, Ivano Tavernelli, Thomas James Penfold, Manuel Dömer

We present an ab initio Born-Oppenheimer molecular dynamics study of the early time solvent dynamics after electron abstraction from aqueous iodide. An initial response occurs within ∼75 fs, corresponding to a water molecule sharing almost one electron wit ...

Elsevier2013

Synthesis, characterization and X-ray crystal structures of two polymorphs of a cobalt(III) complex with a N3O2 pentadentate Schiff base ligand, and benzylamine: spectral and electrochemical studies

Kurt Schenk, Farzaneh Fadaei Tirani

The title complex [Co-III{(naph)(2)dpt}(bzlan)]BPh4, where (naph)(2)dpt stands for bis-(2-hydroxy-1-naphthaldimine)-N-dipropylenetriamine dianion and bzlan for benzylamine, has been synthesized and characterized by elemental analyses, IR, UV-Vis and H-1 NM ...

Springer2013

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...

EPFL2012