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The keto/enol tautomerism of selenoformamide and telluroformamide

✍ Scribed by Stefan Dapprich; Gernot Frenking

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
489 KB
Volume
205
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations at the MP4(SDTQ) level of theory using effective core potentials for Se and Te and all-electron wavefunctions for the other atoms, with inclusion of zero-point energies, predict that the keto tautomers of thioformamide, selenoformamide and telluroformamide are lO-I3 kcal/mol lower in energy than the corresponding enol forms. Unlike a recent theoretical study by Leszcqnski, Kwiatkowski and Leszczynska the calculations do not show that the relative energies of the tautomcric forms of selenoformamide change drastically when the core electrons are included in the correlation treatment.

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