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Theoretical prediction of the IR spectra of nitrosamide and diazohydroxide

✍ Scribed by Hakima Abou-Rachid; Claude Pouchan


Book ID
119116420
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
433 KB
Volume
22
Category
Article
ISSN
0166-1280

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The optimized geometries, complete harmonic force fields, and infrared ## Ž . intensities of isocytosine tautomers, amino-hydroxy and amino-oxoN 1 H, were calculated at the ab initio Hartree᎐Fock level using the 6-31G\* basis set. The theoretical force fields were scaled by empirical scale factor