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On the OCS 2 Singlet potential energy surface
Author(s) -
Carlsen Lars
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030105
Subject(s) - cndo/2 , intramolecular force , chemistry , singlet state , carbon disulfide , potential energy surface , computational chemistry , carbon fibers , oxide , ground state , chemical physics , molecule , atomic physics , stereochemistry , materials science , excited state , organic chemistry , physics , composite number , composite material
The reaction between atomic oxygen and carbon disulfide is predicted to lead to at least two primary products, which are the dithiiranone ( 1 ) and the oxathiirane‐thione ( 2 ) and/or the carbon disulfide S ‐oxide ( 4 ). The possible intramolecular equilibria 1 ⇄ 2, 1 ⇄ 3, 2 ⇄ 4 , and 2 ⇄ 5 as well as the fragmentations of the possible intermediates 1 – 5 have been studied theoretically within the semiempirical CNDO /B framework as conceivable ground‐state reactions. On the basis of MO correlations and potential energy changes along the reaction paths, supplementary with previously reported experimental data, the single molecular transformations and the eventual product formations are discussed.