Structural and Energetic Properties of OC–BX3 complexes: Unrealized Potential for Bond-Stretch Isomerism

2021 ◽  
Author(s):  
Jordan A Munos ◽  
Diego T Lowney ◽  
James Phillips
Keyword(s):  
Infrared Spectroscopy ◽  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Energetic Properties ◽  
Equilibrium Structures ◽  
Bond Stretch

We have explored the structural and energetic properties of OC–BX3 (X = F, Cl, or Br) complexes using computations and low-temperature infrared spectroscopy. Quantum-chemical calculations have provided equilibrium structures, binding...

Can fluorosyl hydride be formed or even prepared?

1990 ◽  
Vol 55 (4) ◽  
pp. 890-895
Author(s):  
Rudolf Zahradník ◽  
B. Andes Hess
Keyword(s):  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Solid Matrix ◽  
Vibrational Characteristics ◽  
Very Low Temperature

HFO and HClO (fluorosyl and chlorosyl hydrides) and isomeric molecules HOF and HOCl (hypofluorous and hypochlorous acids) have been studied theoretically. On the basis of nonempiracal quantum chemical calculations (MP2, MP4 and CCD/6-311G**) geometry, energy and vibrational characteristics are analyzed and it is concluded that there is a poor chance to observe formation of HFO. Possibly, bombardment of HF in a solid matrix by 16O could lead at very low temperature to HFO.

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

Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations

2013 ◽  
Vol 24 (3) ◽  
pp. 769-774 ◽  
Author(s):  
Nanna Rut Jonsdottir ◽  
Ágúst Kvaran ◽  
Sigridur Jonsdottir ◽  
Ingvar Arnason ◽  
Ragnar Bjornsson
Keyword(s):  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conformational Properties
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