Computer representation and generation of possible pathways for thermal decomposition reactions of organic compounds

Computer representation and generation of possible pathways for thermal decomposition reactions of organic compounds Full article

Journal

Journal of Molecular Structure: THEOCHEM
ISSN: 0166-1280 , E-ISSN: 1872-7999

Output data

Year: 1997, Volume: 391, Number: 1-2, Pages: 117-124 Pages count : 8 DOI: 10.1016/s0166-1280(96)04795-1

Authors

Porollo Aleksei A. ¹ , Lushnikov Dmitry E. ² , Pivina Tatyana S. ³ , Ivshin Victor P. ¹

Affiliations

1	Mari State University, Lenin Square 1, Yoshkar-Ola 424000 Mari El Republic, Russia
2	Institut für Organische Chemie und Biochemie, Technische Universität, München D‐85747, Garching, Germany
3	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, 117913 Moscow, Russia

A novel type of reaction network is proposed. During the generation of a recombination reaction network, all the starting compounds, as well as all the intermediates are considered as probable participants of transformations at every stage. This allows a more correct description of the complicated processes inherent for both radical and ionic reactions. The new networks were generated using the program complex casb. Computer modelling of a homolytic thermolysis of nitromethane, including the design of a knowledge base for the generation and evaluation of reaction enthalpies by the PM3 method, is discussed. High predictive capability of the model was observed.

Porollo A.A. , Lushnikov D.E. , Pivina T.S. , Ivshin V.P.
Computer representation and generation of possible pathways for thermal decomposition reactions of organic compounds
Journal of Molecular Structure: THEOCHEM. 1997. V.391. N1-2. P.117-124. DOI: 10.1016/s0166-1280(96)04795-1 WOS OpenAlex

Web of science:	WOS:A1997WU75700012
OpenAlex:	W2053245724

DB	Citing
OpenAlex	14
Web of science	11