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Graph‐theoretic study of certain interstellar reactions
Author(s) -
Patra Swarna M.,
Mishra Rama K.,
Mishra Bijaya K.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:5<495::aid-qua6>3.0.co;2-r
Subject(s) - carbene , nucleophile , singlet state , electrophile , chemistry , computational chemistry , hsab theory , molecule , physics , atomic physics , organic chemistry , excited state , catalysis
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 [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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 495–508, 1997