Theoretical approach to thermal decomposition process of chosen anhydrous oxalates

Journal of Thermal Analysis and Calorimetry

Volumn 97, Issue 1, 2009, Pages 77-83

  Kolezynski A ^a   Malecki A ^b  

^a Copernicus Center for Interdisciplinary Studies ^*  (Poland)

^b AGH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Poland)

Author keywords

Bond order; Bond strength thermal decomposition; Bond valence; Electron density topology; FP LAPW ab initio calculations

Indexed keywords

CALCULATIONS; CARRIER CONCENTRATION; DECOMPOSITION; ELECTRON DENSITY MEASUREMENT; QUANTUM THEORY; STRUCTURAL PROPERTIES; THERMOLYSIS; TOPOLOGY;

AB INITIO CALCULATIONS; BOND ORDERING; BOND VALENCES; ELECTRON-DENSITY TOPOLOGY; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; QUANTUM THEORY OF ATOMS IN MOLECULES; THERMAL DECOMPOSITION PROCESS; TOPOLOGICAL PROPERTIES;

CRYSTAL ATOMIC STRUCTURE;

EID: 70350166380     PISSN: 13886150     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10973-008-9718-3     Document Type: Conference Paper

References (38)

1. Y. D. Kondrashev V. S. Bogdanov S. N. Golubev G. F. Pron 1985 Zh. Struct. Khim. 26 90 1:CAS:528:DyaL2MXhvFGlsr0%3D
2. E. Jeanneau N. Audebrand D. Louer 2001 Acta Cryst. C57 1012 1:CAS:528:DC%2BD3MXms1Crsr8%3D
3. B. Małecka E. Drożdż-Cieśla A. Małecki 2004 Thermochim. Acta 423 13 10.1016/j.tca.2004.04.012
4. M. E. Brown, D. Dollimore and A. K. Galwey, Comprehensive Chemical Kinetics, Vol. 22. Reactions In Solid State, C. H. Bamford and C. F. H. Tipper, Eds, Amsterdam, Elsevier 1980.
5. V. V. Boldyrev I. S. Nevyantsev Y. I. Mikhailov E. F. Khayretdinov 1970 Kinet. Katal. 11 367 1:CAS:528:DyaE3cXksFGhs7g%3D
6. H. J. Borchardt F. Daniels 1957 J. Am. Chem. Soc. 79 41 10.1021/ja01558a009 1:CAS:528:DyaG2sXjtlWnsA%3D%3D
7. D. Dollimore 1987 Thermochim. Acta 117 331 10.1016/0040-6031(87)88127-3 1:CAS:528:DyaL2sXmtFSku7s%3D
8. B. S. Randhawa M. Kaur 2007 J. Therm. Anal. Cal. 89 251 10.1007/s10973-005-7473-2 1:CAS:528:DC%2BD2sXns1amtLo%3D (Pubitemid 350092222)
9. A. K. Galwey M. E. Brown 2007 J. Therm. Anal. Cal. 90 9 10.1007/s10973-007-8472-2 1:CAS:528:DC%2BD2sXhtVOltrfI (Pubitemid 47462397)
10. J. Fujita K. Nakamoto M. Kobayashi 1957 J. Phys. Chem. 61 1014 10.1021/j150553a045 1:CAS:528:DyaG1cXlsVI%3D
11. S. Rane H. Uskaikar R. Pednekar R. Mhalsikar 2007 J. Therm. Anal. Cal. 90 627 10.1007/s10973-007-8515-8 1:CAS:528:DC%2BD2sXhtlyru7bO (Pubitemid 350222979)
12. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Clarendon Press, Oxford 1990.
13. L. Pauling 1929 J. Am. Chem. Soc. 51 1010 10.1021/ja01379a006 1:CAS:528:DyaB1MXit1ahug%3D%3D
14. I. D. Brown, The Chemical Bond in Inorganic Chemistry. The Bond Valence Model, Oxford University Press, 2002.
15. A. Koleżyński A. Małecki 2009 J. Therm. Anal. Cal. 96 161 10.1007/s10973-008-9429-9
16. A. Koleżyński A. Małecki 2009 J. Therm. Anal. Cal. 96 167 10.1007/s10973-008-9430-3
17. A. Koleżyński and A. Małecki, J. Therm. Anal. Cal., DOI: 10.1007/s10973-008-9494-0.
18. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz, WIEN2k, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), ISBN 3-9501031-1-2, (2001).
19. J. C. Slater 1937 Phys. Rev. 51 151 10.1103/PhysRev.51.151
20. T. L. Loucks, Augmented Plane Wave Method, Benjamin, New York 1967.
21. O. K. Andersen 1973 Solid State Commun. 13 133 10.1016/0038-1098(73) 90210-X
22. D. R. Hamann 1979 Phys. Rev. Lett. 42 662 10.1103/PhysRevLett.42.662 1:CAS:528:DyaE1MXhslyqtLk%3D
23. E. Wimmer H. Krakauer M. Weinert A. J. Freeman 1981 Phys. Rev. B24 864
24. D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method, Kluwer Academic Publishers, Dordrecht 1994.
25. J. P. Perdew K. Burke M. Ernzerhof 1996 Phys. Rev. Lett. 77 3865 10.1103/PhysRevLett.77.3865 1:CAS:528:DyaK28XmsVCgsbs%3D
26. A. Koleżyński, E. Cieśla-Drożdż and B. Handke, sent to Acta Cryst. C.
27. J. Cioslowski S. T. Mixon 1991 J. Am. Chem. Soc. 113 4142 10.1021/ja00011a014 1:CAS:528:DyaK3MXit1yisLc%3D
28. S. T. Howard O. Lamarche 2003 J. Phys. Org. Chem. 16 133 10.1002/poc.584 1:CAS:528:DC%2BD3sXht1amt7k%3D
29. J. L. Jules J. R. Lombardi 2003 J. Mol. Struct. (Teochem) 664-665 255 10.1016/j.theochem.2003.09.008
30. R. F. W. Bader T. S. Slee D. Cremer E. Kraka 1983 J. Am. Chem. Soc. 105 5061 10.1021/ja00353a035 1:CAS:528:DyaL3sXksFalsb0%3D
31. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, New York 1960.
32. A. Byström K. A.Wilhelmi 1951 Acta Chem. Scand. 5 1003 10.3891/acta.chem.scand.05-1003
33. W. H. Zachariasen 1954 Acta Cryst. 7 795 10.1107/S0365110X54002472 1:CAS:528:DyaG2MXit1Gjug%3D%3D
34. J. V. Smith 1953 Am. Mineral. 38 643 1:CAS:528:DyaG2MXntVE%3D
35. G. Donnay R. Allmann 1970 Am. Mineral. 55 1003 1:CAS:528: DyaE3cXktF2gu7k%3D
36. R. Allmann 1975 Monatsh. Chem. 106 779 10.1007/BF00902183 1:CAS:528:DyaE2MXlt1Cis7Y%3D
37. W. H. Zachariasen 1978 J. Less-Common Met. 62 1 10.1016/0022-5088(78) 90010-3 1:CAS:528:DyaE1MXhtFShtrk%3D
38. V. S. Urusov I. P. Orlov 1999 Crystall. Rep. 44 686