A chemically consistent rate constant for the reaction of nitrogen dioxide with the oxygen atom

2021 ◽  
Vol 23 (1) ◽  
pp. 585-596
Author(s):  
Yan Li ◽  
Sandra Javoy ◽  
Remy Mevel ◽  
Xuefei Xu
Keyword(s):  
Experimental Data ◽  
High Temperature ◽  
Low Temperature ◽  
Oxygen Atom ◽  
Nitrogen Dioxide ◽  
Quantum Chemical Calculations ◽  
Rate Constant ◽  
Quantum Chemical

In the present study, a chemically consistent rate constant for the reaction between nitrogen dioxide and the oxygen atom has been obtained by combining low-temperature experimental data from the literature and new high-temperature quantum chemical calculations.

scholarly journals TENOXICAM PERFORMANCES FOR ALUMINIUM CORROSION INHIBITION IN 2M H2SO4: EXPERIMENTAL AND QUANTUM CHEMICAL APPROACHES

2021 ◽  
Vol 9 (07) ◽  
pp. 654-667
Author(s):  
Kalifa Mariko ◽  
◽  
Donourou Diabate ◽  
Paulin Marius Niamien ◽  
◽  
...  
Keyword(s):  
Experimental Data ◽  
High Temperature ◽  
Low Temperature ◽  
Quantum Chemical ◽  
Inhibition Efficiency ◽  
Adsorption Process ◽  
Molecular Descriptors ◽  
Good Reliability ◽  
Increasing Temperature ◽  
Global And Local

The inhibiting performances of Tenoxicam against aluminium corrosion in 2M H2SO4 have been tested. The results show thatinhibition efficiency increases withincrease in tenoxicam concentration,but decreases with increasing temperature. The experimental data show that the adsorption process follows the Villamil isotherm. The thermodynamic adsorption and activationfunctions were determined and analysed. The adsorption of the molecule onto the aluminium surface is an exothermic and spontaneous process. The Adejo-Ekwenchi isotherm indicatesa mixed adsorption type, but essentially physisorption at low temperature and chemisorption at high temperature. The global and local molecular descriptors confirmedthe existence of a mixed adsorption type.The QSPR studies based on two sets of energetic molecular parameters ( , ) and ( show a good reliability between inhibition efficiency and the mentioned descriptors.

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.

Electronic Structure and Optical Response of Electroluminescent Conjugated Polymers

1997 ◽  
Vol 488 ◽  
Author(s):  
J. L. Bredas ◽  
J. Cornil ◽  
D. Beljonne ◽  
D. A. Dos Santos ◽  
Z. Shuaiv ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Quantum Yield ◽  
Conjugated Polymers ◽  
Quantum Chemical Calculations ◽  
Theoretical Approach ◽  
Quantum Chemical ◽  
Fluorescence Quantum Yield ◽  
Remarkable Agreement

AbstractIn this contribution, we investigate by means of correlated quantum-chemical calculations the influence of intermolecular interactions on the absorption and emission properties of conjugated chains. Various strategies are suggested to avoid a substantial decrease in fluorescence quantum yield in condensed media. Finally, the reliability of our theoretical approach is validated by showing the remarkable agreement obtained between the experimental data and the calculated optical properties of clusters formed by sexithienyl molecules.

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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