Graph-theoretic study of certain interstellar reactions.

Details Graph-theoretic study of certain interstellar reactions. Graph-theoretic study of certain interstellar reactions.

Apr 1997

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1997ijqc...62..495p&link_type=abstract

International Journa l of Quantum Chem., Vol. 62, No. 5, p. 495 - 508

Physics

Interstellar Molecules: Chemistry

Scientific paper

Certain interstellar reactions have been studied through the graph-theoretic method using a Fortran-77 program. A plausible mechanism has been proposed for the reactions. The criterion of the conversion of edge to loop and vice versa proposed by the Bratislava group (1991) has been given a reasonable chemical insight. In the reaction scheme the nucleophilic/electrophilic/carbene (singlet, triplet) or biradical loops have been generated by the fragmentation of reactant. Subsequently, Pearson's hard and soft acids bases theory and frontier orbital theory have been applied to explain the reaction mechanism. A few possible reactions of the interstellar and circumstellar molecules have been investigated with illustrations involving a carbene intermediate and the Woodward-Hoffmann rule.

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