Structure and Reactivity of [Mo3-μ3S-(μS2)3]4+Complexes. Quantum Chemical Calculations, X-ray Structural Characterization, and Raman Spectroscopic Measurements

1998 ◽  
Vol 37 (11) ◽  
pp. 2633-2644 ◽  
Author(s):  
María J. Mayor-López ◽  
Jacques Weber ◽  
Kaspar Hegetschweiler ◽  
Marc D. Meienberger ◽  
Felix Joho ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Spectroscopic Measurements ◽  
X Ray ◽  
Raman Spectroscopic

scholarly journals Synthesis and Characterisation of Molecular Polarised-Covalent Thorium-Rhenium and -Ruthenium Bonds

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 30
Author(s):  
Joseph P. A. Ostrowski ◽  
Ashley J. Wooles ◽  
Stephen T. Liddle
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Raman Spectroscopic ◽  
Ir And Raman ◽  
Alkane Elimination

Separate reactions of [Th{N(CH2CH2NSiMe2But)2(CH2CH2NSi(Me)(But)(μ-CH2)]2 (1) with [Re(η5-C5H5)2(H)] (2) or [Ru(η5-C5H5)(H)(CO)2] (3) produced, by alkane elimination, [Th(TrenDMBS)Re(η5-C5H5)2] (ThRe, TrenDMBS = {N(CH2CH2NSiMe2But)3}3-), and [Th(TrenDMBS)Ru(η5-C5H5)(CO)2] (ThRu), which were isolated in crystalline yields of 71% and 62%, respectively. Complex ThRe is the first example of a molecular Th-Re bond to be structurally characterised, and ThRu is only the second example of a structurally authenticated Th-Ru bond. By comparison to isostructural U-analogues, quantum chemical calculations, which are validated by IR and Raman spectroscopic data, suggest that the Th-Re and Th-Ru bonds reported here are more ionic than the corresponding U-Re and U-Ru bonds.

scholarly journals Synthesis of Bis(Carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 (n = 0, 1) and Attempt of Synthesis of Gadolinium Bis(Dicarbollide)

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1321
Author(s):  
Yasunobu Asawa ◽  
Aleksandra V. Arsent’eva ◽  
Sergey A. Anufriev ◽  
Alexei A. Anisimov ◽  
Kyrill Yu. Suponitsky ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
Stable Conformation ◽  
Acyl Chlorides ◽  
X Ray ◽  
Cesium Fluoride ◽  
The Stability

Bis(carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 (n = 0, 1) were prepared by the reactions of the corresponding carboranyl acyl chlorides with ethylenediamine. Crystal molecular structure of 1,1′-μ-(CH2NH(O)C-1,2-C2B10H11)2 was determined by single crystal X-ray diffraction. Treatment of bis(carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 with ammonium or cesium fluoride results in partial deboronation of the ortho-carborane cages to the nido-carborane ones with formation of [7,7′(8′)-μ-(CH2NH(O)C(CH2)n-7,8-C2B9H11)2]2−. The attempted reaction of [7,7′(8′)-μ-(CH2NH(O)CCH2-7,8-C2B9H11)2]2− with GdCl3 in 1,2-dimethoxy- ethane did not give the expected metallacarborane. The stability of different conformations of Gd-containing metallacarboranes has been estimated by quantum-chemical calculations using [3,3-μ-DME-3,3′-Gd(1,2-C2B9H11)2]− as a model. It was found that in the most stable conformation the CH groups of the dicarbollide ligands are in anti,anti-orientation with respect to the DME ligand, while any rotation of the dicarbollide ligand reduces the stability of the system. This makes it possible to rationalize the design of carborane ligands for the synthesis of gadolinium metallacarboranes on their base.

Electrochemical aromatization of dihydroazines. Effect of chalcogenophosphoryl (CGP) substituents on anodic oxidation of 9-CGP-9,10-dihydroacridines

Synthesis ◽  
2021 ◽  
Author(s):  
Alexander Schepochkin ◽  
Oleg N. Chupakhin ◽  
Nadezhda Demina ◽  
Maxim Averkov ◽  
Tatyana Shimanovskaya ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Structural Analysis ◽  
Quantum Chemical Calculations ◽  
Anodic Oxidation ◽  
Quantum Chemical ◽  
X Ray

The effect of chalcogenophosphoryl fragments on the anodic oxidation of 9-chalcogenophosphoryl-9,10-dihydroacridines was studied in detail. The data of X-ray structural analysis, quantum chemical calculations and cyclic voltammetry obtained for these compounds provide an explanation of the observed features. The direct electrochemical phosphorylation of acridine was first carried out successfully.

Evaluation of Aspects Controlling Crystallization of Nitrofurantoin

2019 ◽  
Vol 800 ◽  
pp. 9-13
Author(s):  
Aija Trimdale ◽  
Agris Bērziņš
Keyword(s):  
Gibbs Energy ◽  
Quantum Chemical Calculations ◽  
Organic Solvents ◽  
Quantum Chemical ◽  
Polymer Additives ◽  
Factors Affecting ◽  
X Ray

Nitrofurantoin was crystallized from multiple mixtures of water and organic solvents with and without additives to try to find and identify factors affecting phase obtained in crystallization and provide possible information on crystallization control. Obtained crystals were identified with powder X-ray diffractometry. Crystallization control possibilities were evaluated by using polymer additives and crystallization additives, by also using quantum chemical calculations to investigate the association of nitrofurantoin and additive molecules and calculate Gibbs energy of association.

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

2019 ◽  
Vol 21 (36) ◽  
pp. 19879-19889
Author(s):  
María Mar Quesada-Moreno ◽  
Juan Ramón Avilés-Moreno ◽  
Juan Jesús López-González ◽  
Fco. Javier Zúñiga ◽  
Dolores Santa María ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Absolute Configuration ◽  
Quantum Chemical ◽  
Supramolecular Structure ◽  
Supramolecular Assembly ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Absolute

4aα (chiral) and 4aβ (achiral) polymorphs of 1H-benzotriazole are studied by X-ray crystallography, SSNMR, IR, Raman, VCD, and quantum chemical calculations. The absolute configuration of the supramolecular structure of 4aα polymorph is determined.

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