Structure and Conformational Properties of Diacetyl Sulfide in the Gaseous and Condensed Phases Explored by Gas Electron Diffraction, Single-Crystal X-ray Diffraction, Vibrational Spectroscopy, and Quantum Chemical Calculations

2001 ◽  
Vol 123 (50) ◽  
pp. 12623-12631 ◽  
Author(s):  
Rosana M. Romano ◽  
Carlos O. Della Védova ◽  
Anthony J. Downs ◽  
Heinz Oberhammer ◽  
Simon Parsons
Keyword(s):  
Electron Diffraction ◽  
Single Crystal ◽  
Quantum Chemical Calculations ◽  
Vibrational Spectroscopy ◽  
Quantum Chemical ◽  
Gas Electron Diffraction ◽  
Condensed Phases ◽  
X Ray Diffraction ◽  
X Ray ◽  
Conformational Properties

The structure of chloromethyl thiocyanate, CH2ClSCN, in gas and crystalline phases

2015 ◽  
Vol 17 (24) ◽  
pp. 15805-15812 ◽  
Author(s):  
Y. Berrueta Martínez ◽  
L. S. Rodríguez Pirani ◽  
M. F. Erben ◽  
C. G. Reuter ◽  
Y. V. Vishnevskiy ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Low Temperature ◽  
Single Crystal ◽  
Gas Phase ◽  
Solid Phase ◽  
Gas Electron Diffraction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Conformational Properties

The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase usingin situlow-temperature single-crystal X-ray diffraction experiments (XRD) and gas electron diffraction (GED), respectively.

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.

scholarly journals Conformational properties of 1-cyano-1-silacyclohexane, C5H10SiHCN: Gas electron diffraction, low-temperature NMR and quantum chemical calculations

2017 ◽  
Vol 1132 ◽  
pp. 149-156 ◽  
Author(s):  
Alexander V. Belyakov ◽  
Yrii F. Sigolaev ◽  
Sergey A. Shlykov ◽  
Sunna Ó. Wallevik ◽  
Nanna R. Jonsdottir ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Gas Electron Diffraction ◽  
Conformational Properties
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