Graph-theoretic study of certain interstellar reactions

Swarna M. Patra, Rama K. Mishra*, Bijaya K. Mishra

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Certain interstellar reactions have been studied through the graphtheoretic 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 [Theor. Chim. Acta 79, 65 (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 (HSAB) theory and frontier orbital (FO) theory have been applied to explain the reaction mechanism. Few possible reactions of the interstellar and circumstellar molecules have been investigated with illustrations involving carbene intermediate and Woodward-Hoffmann rule.

Original languageEnglish (US)
Pages (from-to)495-508
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume62
Issue number5
DOIs
StatePublished - Jan 1 1997

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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