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EnglishA 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
http://hdl.handle.net/11563/20243| Titolo: | Ab initio configuration-interaction calculation of isotropic spin densities in nitronyl and iminonitroxides |
| Autori interni: | MINICHINO, Camilla |
| Data di pubblicazione: | 1993 |
| Rivista: | NEW JOURNAL OF CHEMISTRY |
| 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 |
| Handle: | http://hdl.handle.net/11563/20243 |
| Appare nelle tipologie: | 1.1 Articolo su Rivista |
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