Kinetic and Thermodynamic Stability of Naphthalene Oxide and Related Compounds. A Comparative Microcalorimetric and Computational (DFT) Study

2002 ◽  
Vol 67 (22) ◽  
pp. 7676-7682 ◽  
Author(s):  
Peter Brandt ◽  
Zhi Sheng Jia ◽  
Alf Thibblin
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study ◽  
Related Compounds

scholarly journals Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study

2019 ◽  
Vol 21 (7) ◽  
pp. 3918-3931 ◽  
Author(s):  
Eugene Heifets ◽  
Eugene A. Kotomin ◽  
Alexander A. Bagaturyants ◽  
Joachim Maier
Keyword(s):  
Partial Pressure ◽  
Thermodynamic Stability ◽  
Stability Region ◽  
Dft Study ◽  
Oxygen Gas

Stability region for the only stable SrFeO2.5 phase is drawn as a function of temperature and oxygen gas partial pressure.

Thermodynamic Stability of Buta-1,3-diene and But-1-ene on Pd(111) and (100) Surfaces under H2 Pressure: A DFT Study

2011 ◽  
Vol 115 (24) ◽  
pp. 12135-12149 ◽  
Author(s):  
Céline Chizallet ◽  
Gaëtan Bonnard ◽  
Emmanuel Krebs ◽  
Laure Bisson ◽  
Cécile Thomazeau ◽  
...  
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study

scholarly journals Metabolism of camphors and related compounds

1969 ◽  
Vol 113 (1) ◽  
pp. 57-65 ◽  
Author(s):  
J. S. Robertson ◽  
M. Hussain
Keyword(s):  
Thermodynamic Stability ◽  
Steric Hindrance ◽  
Major Metabolite ◽  
Related Compounds ◽  
Predominant Product

1. The metabolism of (±)-norcamphor, (+)-camphor, (−)-camphor, (+)-epicamphor, (±)-camphorquinone, (±)-camphane-2,5-dione and camphane was investigated in rabbits. All the compounds except camphane-2,5-dione increased the content of glucuronide in the urine. 2. (±)-Norcamphor was reduced to endo-norborneol; (+)-camphor, contrary to expectation, was reduced to (+)-borneol, as well as being hydroxylated to (+)-5-endo-hydroxycamphor and (+)-3-endo-hydroxycamphor, 5-endo-hydroxycamphor being the predominant product. (+)-Epicamphor was reduced mainly to (+)-epiborneol; (±)-camphorquinone gave 3-endo-hydroxycamphor and 2-endo-hydroxyepicamphor, the former being the major metabolite. (±)-Camphane-2,5-dione was reduced to 5-endo-hydroxycamphor. Camphane was hydroxylated to borneol and epiborneol, the latter predominating. 3. An explanation of these findings is given in terms of steric hindrance and thermodynamic stability. 4. The possibility was investigated that NADH was involved in the reductions.

DFT Study of the Thermodynamic Stability of Pd−Pt Bulk Oxide Phases

2008 ◽  
Vol 112 (35) ◽  
pp. 13623-13628 ◽  
Author(s):  
Arezoo Dianat ◽  
Nicola Seriani ◽  
Manfred Bobeth ◽  
Wolfgang Pompe ◽  
Lucio Colombi Ciacchi
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study ◽  
Oxide Phases

A DFT study of free radicals formed from artemisinin and related compounds

2004 ◽  
Vol 711 (1-3) ◽  
pp. 95-105 ◽  
Author(s):  
Michael G.B. Drew ◽  
John Metcalfe ◽  
Fyaz M.D. Ismail
Keyword(s):  
Free Radicals ◽  
Dft Study ◽  
Related Compounds

Thermodynamic Stability, Half-Metallic and Optical Properties of Sc 2 CoSi [001] Film: a DFT Study

2019 ◽  
Vol 71 (4) ◽  
pp. 455 ◽  
Author(s):  
Maliheh Amiri ◽  
Hossein Akbari ◽  
Bashir Nedaee-shakarab ◽  
Arash Boochani ◽  
Amin Aminian ◽  
...  
Keyword(s):  
Optical Properties ◽  
Thermodynamic Stability ◽  
Dft Study ◽  
Half Metallic
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