A comparative ab initio study of amides
1985; Elsevier BV; Volume: 133; Linguagem: Inglês
10.1016/0166-1280(85)85010-7
ISSN1872-7999
Autores Tópico(s)Crystallography and molecular interactions
ResumoComplete harmonic force fields for the title amide molecules have been calculated ab initio at the Hartree—Fock level using a 4–21 Gaussian basis set and the gradient method. Systematic errors are accounted for by a simple empirical scaling to obtain the most reliable force fields. Assignments of the fundamental frequencies of the parent compounds and several isotopomers of formamide are critically analysed.
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