1998
DOI: 10.1002/(sici)1099-0690(199807)1998:7<1447::aid-ejoc1447>3.0.co;2-l
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On the Electronic Nature of a Butadienyl Biradical – Experiments and ab initio MO Calculations

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Cited by 10 publications
(10 citation statements)
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“…Also of interest, with respect to our experimental efforts to determine the spin state of the intermediates ( 11a − c ), is the finding that the reaction proceeds on the singlet surface throughout and there is a considerable energy difference between the singlet and triplet states. This has been confirmed very recently by trapping experiments . A third point which we would like to make considers the 1,6- vs 1,7-ring closure.…”
Section: Discussionsupporting
confidence: 63%
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“…Also of interest, with respect to our experimental efforts to determine the spin state of the intermediates ( 11a − c ), is the finding that the reaction proceeds on the singlet surface throughout and there is a considerable energy difference between the singlet and triplet states. This has been confirmed very recently by trapping experiments . A third point which we would like to make considers the 1,6- vs 1,7-ring closure.…”
Section: Discussionsupporting
confidence: 63%
“…This has been confirmed very recently by trapping experiments. 12 A third point which we would like to make considers the 1,6-vs 1,7-ring closure. In our experiments with transannular ring closure, we mostly find the bicyclo[4.4.0]deca-1,6-diene system.…”
Section: Discussionmentioning
confidence: 99%
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“…Recently, we used the double-hybrid method B2PLYPD by Grimme for the thermal cyclization of 1,6-cyclodecadiyne to its corresponding diradical . As the values obtained by this method show a very high consistency to experimental data, we employed this approximation to optimize the stationary points for the Bergman reaction and the dimerization of the enediynes 1 and 4 (Table and Figure ). The 6-31G* basis set has been used.…”
mentioning
confidence: 99%