A possible construction of a complex chemical reaction network

Nemes, I.; Vidóczy, Tamás; Botar, László; Gál, D.

doi:10.1007/bf02401402

Cited by 18 publications

(8 citation statements)

References 5 publications

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“…The "essence" of chemical information in a mechanism (excluding time-dependent features), embodied in the chemical pathways which describe all the possible routes of transfer of a given atom, or group of atoms between the species is called sequence. 31 This is by far the most complicated and tiresome task to evaluate large mechanisms. After a mechanism has been constructed sequences for each type of atom can be generated.…”

Section: Realization Of the Concept The Mechgen Package: Structure Amentioning

confidence: 99%

“…This shows all the species, which are involved in the transfer of the C atom. It is the graphical representation of a one-step communication matrix, 31 in which arrows denote the existence of at least one reaction where at least one carbon atom of the species at the start of the arrow is transferred to a carbon atom of the species at the end of the arrow. Reactions corresponding to an arrow can be listed by choosing a "source" species (CH 2 O in Figure 1), selecting Forward (or Backward, defining the direction of transfer), and choosing a "target" species (CH 4 in Figure 1).…”

Section: Realization Of the Concept The Mechgen Package: Structure Amentioning

confidence: 99%

“…For this purpose, the concept of chemical communication and its use to define various reaction networks had been introduced in our earlier work. 38 With the help of associated calculations the pathways of various atoms or groups of atoms can be followed from reactants via intermediates to products. The reactions corresponding to the various pathways can be looked up automatically.…”

Section: Theorymentioning

confidence: 99%

“…Reactions, which cannot be considered as elementary reactions should be omitted. 31 According to Yoneda 30 a reaction is considered to be an elementary reaction, if and only if the number of atom pairs, between which a change in bond multiplicity occurs during the reaction, does not exceed four. 32 The number of such pairs of atoms will be denoted by κ.…”

Section: Theorymentioning

confidence: 99%

“…30 In our earlier publication we proceeded along the latter lines, proposing another approach. 31 The suggested method consists of several steps: (i) compilation of the complete list of species (called species space, containing all starting compounds, intermediates and end products); (ii) computeraided generation of all stoichiometrically possible reactions within this species space; and (iii) reduction of this set based on mechanistic and thermochemical considerations, resulting in a mechanism with a reasonable number of reactions. Usually, this "reasonable number" is still quite high, thus a convenient tool is offered to follow the pathways of the various atoms or groups of atoms in order to help visualization of the overall reaction.…”

Section: Introductionmentioning

confidence: 99%

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MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms

Németh

Vidóczy

Héberger

et al. 2002

J. Chem. Inf. Comput. Sci.

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The paper describes selection rules implemented in a software generating "possible reaction mechanism", i.e. a set of elementary reactions chosen from all stoichiometrically possible reactions. The novelty of the approach lies in the fact that the user has to define all species involved (reactants, intermediates, products), and the rules applied with user-set limits reduce the resulting mechanism to a reasonable set of possible elementary reactions. The computer code consists of five parts: (i) definition of species, and introducing its characteristics (structure and thermodynamic data); (ii) definition of the reacting system and generation of all stoichiometrically possible reactions; (iii) reduction of the mechanisms using complexity and thermodynamic constraints based on user-set limits; (iv) calculation of the resulting pathways (routes of the various atoms or groups of atoms transferred from one species to another); and (v) tools to help visualization of the process by finding those elementary processes which realize a given pathway. Reasonable flexibility is ensured for using selection rules based on various criteria with limits set by the user. The various pathways are shown (in a matrix form), which offers an overview of the entire process.

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Section: Realization Of the Concept The Mechgen Package: Structure Amentioning

confidence: 99%

Section: Realization Of the Concept The Mechgen Package: Structure Amentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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MECHGEN: Computer Aided Generation and Reduction of Reaction Mechanisms

Németh

Vidóczy

Héberger

et al. 2002

J. Chem. Inf. Comput. Sci.

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Oxidative decarboxylation of cyclohexane monocarboxylic acid as a degenerate branching chain reaction II. Mechanism

Héberger

Keszler

Vidóczy

et al. 1994

Ber Bunsenges Phys Chem

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Based on the experimental results obtained studying the oxidative decarboxylation of cyclohexane monocarboxylic acid and published earlier, a mechanism is suggested, according to which in the thermal oxidation two main chain carrier radicals exist: tertiary and secondary peroxy radicals yielding cyclohexanone as well as hydroxy and keto acids in parallel reaction sequences. Carbon dioxide is formed in both pathways independently. The corresponding hydroperoxide molecules, formed during oxidation, decompose partly into radicals and partly into molecules resulting in degenerate branching and chemiluminescence phenomena, respectively. The rate determining termination is the cross combination process between secondary and tertiary peroxy radicals. The combinatorial generation of the mechanism of the thermal process and its reduction enabled the construction of the sequence network of the formation of products indicating that the primary attack of the hydrogen abstraction (secondary or tertiary) determines the product distribution.

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