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The equilibrium structure of methyl pseudohalides: an ab initio study

✍ Scribed by Tibor Pasinszki; Tamás Veszprémi; Miklós Fehér

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
508 KB
Volume
189
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations have been carried out on the molecules CH,NCX and CH,XCN (X=0, S and Se). It was found that these molecules all have a bent equilibrium structure. The relatively more rigid CH,XCN molecules can be sufficiently well described by small basis set Hartree-Fock calculations. The accurate description of the more flexible CHSNCX molecules, however, requires that at least partial allowance is made for the correlation energy. According to these calculations, CH,NCO, CHSNCS and CH$SeCN are the more stable isomers.

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