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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
| Titolo: | Ab initio configuration-interaction calculation of isotropic spin densities in nitronyl and iminonitroxides |
| Autori: | |
| Data di pubblicazione: | 1993 |
| Rivista: | |
| 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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