Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations

2015 ◽  
Vol 145 ◽  
pp. 340-352 ◽  
Author(s):  
P.B. Nagabalasubramanian ◽  
S. Periandy ◽  
Mehmet Karabacak ◽  
M. Govindarajan
Keyword(s):  
Molecular Structure ◽  
Thermal Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

MOLECULAR STRUCTURE AND QUANTUM CHEMICAL CALCULATIONS 4-ETHYL-5-(2-HYDROXYPHENYL)-1,2,4-TRIAZOL-3-THIONE

2019 ◽  
Vol 6 (438) ◽  
pp. 21-29
Author(s):  
Zh.B. Satpaeva ◽  
◽  
O.A. Nurkenov ◽  
K.M. Turdybekov ◽  
L.K. Abulyaissova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

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.

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds

Molecular Structure and Conformations of 2,2-Di-tert-butyl-1,3-diaza-2-silacyclopentane:  Gas Electron Diffraction and Quantum Chemical Calculations

2004 ◽  
Vol 43 (11) ◽  
pp. 3537-3542 ◽  
Author(s):  
Heinz Oberhammer ◽  
Georgiy V. Girichev ◽  
Nina I. Giricheva ◽  
Alexander V. Krasnov ◽  
Uwe Klingebiel
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Gas Electron Diffraction ◽  
Tert Butyl

Molecular structure of noradrenaline according to gas-phase electron diffraction data and quantum chemical calculations

2019 ◽  
Vol 29 (4) ◽  
pp. 411-413
Author(s):  
Ekaterina P. Altova ◽  
Anatolii N. Rykov ◽  
Maxim A. Abaev ◽  
Ilya I. Marochkin ◽  
Anna L. Vilkova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Diffraction Data ◽  
Quantum Chemical ◽  
Electron Diffraction Data ◽  
Gas Phase Electron Diffraction
Sign in / Sign up

Export Citation Format

Share Document