Ab initio calculations have been carried out on the molecules CH3NCX and CH3XCN (XO, S and Se). It was found that these molecules all have a bent equilibrium structure. The relatively more rigid CH3XCN molecules can be sufficiently well ever, requires that at least partial allowance is made for the correlation energy. According to these calculations, CH3NCO, CH3NCS and CH3SeCN are the more stable isomers.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry