The thermal decomposition of oxalates. A review

Dollimore, D.

doi:10.1016/0040-6031(87)88127-3

Cited by 234 publications

(128 citation statements)

References 61 publications

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“…Analogously O 2 creates two shorter and thus slightly less stretched bonds with potassium (r 1 , r 2 ) and much less strained bond with carbon (r 5 ). Among three bonds created by carbon, the two with oxygen (r 5 , r 6 ) are relatively not much elongated, while C-C bond (r 6 ) is under strongest strains in the structure.…”

Section: Anhydrous Lithium Oxalatementioning

confidence: 99%

“…Oxygen atom O 1 forms three bonds: two of them-with carbon and lithium, (r 4 and r 6 , respectively)-much too long and most strongly stretched and the third (r 2 ) close to ideal one. This results in average length of the bonds created by O 1 atom significantly longer than in ideal structure.…”

Section: Anhydrous Lithium Oxalatementioning

confidence: 99%

“…Among three bonds formed by O 2 atoms (r 1 , r 4 , and r 5 ) most strongly stretched is the longest one Na-O 2 (r 4 ) and slightly weaker C-O 2 (r 5 ) while the second Na-O 2 bond (r 1 ) is practically relaxed. Carbon atom forms three, strongly strained bonds (d % 0.05, 0.1 and 0.07, for r 5 , r 6 , and r 7 respectively).…”

Section: Anhydrous Lithium Oxalatementioning

confidence: 99%

“…Anhydrous alkali metal oxalates M 2 C 2 O 4 form an interesting group of compounds with very similar layered crystal structures and well-defined oxalate anions as an independent entity surrounded by metallic cation and decompose thermally via two step process with respective carbonate as an intermediate product [2][3][4][5][6][7][8][9][10][11]:…”

Section: Introductionmentioning

confidence: 99%

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Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Koleżyński

Małecki

2013

J Therm Anal Calorim

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The theoretical analysis of electronic structure and bonding properties of anhydrous alkali metal oxalates, based on the results of DFT FP-LAPW calculations, Bader's QTAIM topological properties of electron density, Cioslowski and Mixon's topological bond orders [reported in the first part of this paper by Kole_ zyński (doi: 10.1007/s10973-013-3126-z)] and Brown's Bond Valence Model calculations, carried out in the light of thermal decomposition pathway characteristic for these compounds are presented. The obtained results shed some additional light on the origins of the complex pathway observed during thermal decomposition process (two stage process, first the formation of respective carbonate and then decomposition to metal oxide and carbon dioxide). For all structures analyzed, strong similarities in electronic structure and bonding properties were found (ionic-covalent bonds in oxalate anion with C-C bond as the weakest one in entire structure and almost purely ionic between oxalate group and alkali metal cations), allowing us to propose the most probable pathway consisting of consecutive steps, leading to carbonate anion formation with simultaneous cationic sublattice relaxations, which results in relative ease of respective metal carbonate formation.

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Section: Anhydrous Lithium Oxalatementioning

confidence: 99%

Section: Anhydrous Lithium Oxalatementioning

confidence: 99%

Section: Anhydrous Lithium Oxalatementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Koleżyński

Małecki

2013

J Therm Anal Calorim

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“…Anhydrous alkali metal oxalates M 2 C 2 O 4 form an interesting group of compounds with very similar layered crystal structures and well-defined oxalate anions as an independent entity surrounded by metallic cations, decomposing thermally-unlike transition metal oxalates-via two step process with respective carbonate as transition product [1][2][3][4][5][6][7][8][9][10][11][12]:…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Koleżyński

Małecki

2013

J Therm Anal Calorim

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The results of first principles calculations of band structure, density of states, and electron density topology of alkali metal oxalates are presented. The calculations have been carried out with WIEN2k ab initio program, using highly precise full potential linearized augmented plane wave method within density functional theory formalism. Calculated total electron density has been used in calculations of its topological properties (according to Bader's quantum theory of atoms in molecules formalism) and Cioslowski and Mixon's topological bond orders. The obtained results show important similarities between electronic structure and electron density topology for all analyzed structures with electronic structure close to Fermi energy typical for ionic compounds and bonding which is mainly covalent within the oxalate anion (with partly ionic character of carbon-oxygen bonds) and strongly ionic between oxalate anion and cationic sublattice. These results have been used as a basis for theoretical analysis of thermal decomposition process described in detail in part II of this paper (where also the results of additional calculations of atomic and bond valences, bond strengths and strains are presented).

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Controlled Pyrolysis of Metal‐Containing Precursors as a Way for Synthesis of Metallopolymer Nanocomposites

Pomogailo

Rozenberg

Джардималиева

2004

Metal–Polymer Nanocomposites

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The processes of thermal decomposition play an important role in various practical fields including metallurgy, mineral conversion processes, pyrogenic chemical technology, pyrolysis and thermal treatment of wood and coal, combustion of natural and synthetical fuels, coal carbonization, the prevention of grain spontaneous ignition, and so on. There is still a need for scientifically well-founded approaches to control the thermal decomposition of materials. Many studies focus attention on the chemical transformations and reactions in the pyrolized systems and on the creation of mathematical models of such processes as the major parts of the theory of chemical decomposition of complex substances.Thermolysis is widely used in the synthesis of nano-sized metallopolymer composites. This is a result of the specifics of the preparation of such materials. In spite of a variety of the methods for the preparation of metallopolymer nanocomposites, there are two principal routes: "bottom-up" and "top-down."

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The thermal decomposition of oxalates. A review

Cited by 234 publications

References 61 publications

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates

Controlled Pyrolysis of Metal‐Containing Precursors as a Way for Synthesis of Metallopolymer Nanocomposites

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