A complete ab initio optimization of the nitroxides (I and II) was performed at the UHF-SCF level, using a 6-311G** basis set, followed by a gradient optimization of the NO bond at the MP2 level. Exptl. structural and spectroscopic findings are well reproduced by the calcns. A precise attribution of the couplings of the two inequivalent nitrogens in the iminonitroxide has been achieved, underlining the need for highly correlated wave functions in order to obtain accurate results

Ab initio configuration-interaction calculation of isotropic spin densities in nitronyl and iminonitroxides

MINICHINO, Camilla;
1993

Abstract

A complete ab initio optimization of the nitroxides (I and II) was performed at the UHF-SCF level, using a 6-311G** basis set, followed by a gradient optimization of the NO bond at the MP2 level. Exptl. structural and spectroscopic findings are well reproduced by the calcns. A precise attribution of the couplings of the two inequivalent nitrogens in the iminonitroxide has been achieved, underlining the need for highly correlated wave functions in order to obtain accurate results
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11563/20243
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