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https://doi.org/10.1002/(SICI)1521-3773(19981231)37:243.0.CO;2-S
| Title: | Ethenedithione (S=C=C=S): Does it obey Hund's rule? | Authors: | Ma, N.L. Wong, M.W. |
Keywords: | Ab initio calculations Cumulenes Electronic structure Ethenedithione |
Issue Date: | 4-Jan-1999 | Citation: | Ma, N.L.,Wong, M.W. (1999-01-04). Ethenedithione (S=C=C=S): Does it obey Hund's rule?. Angewandte Chemie - International Edition 37 (24) : 3402-3404. ScholarBank@NUS Repository. https://doi.org/10.1002/(SICI)1521-3773(19981231)37:243.0.CO;2-S | Abstract: | Significantly higher in energy (24 kJ mol-1) than the triplet ground state (3Σ(g/-)) is the 1Δ(g) state of ethenedithione (S = C = C = S), in agreement with Hund's rule. This result was obtained from high-level ab initio calculations. Thus, ethenedithione cannot, as had been proposed, be considered as the first example for the violation of Hund's rule in an equilibrium structure. | Source Title: | Angewandte Chemie - International Edition | URI: | http://scholarbank.nus.edu.sg/handle/10635/93769 | ISSN: | 14337851 | DOI: | 10.1002/(SICI)1521-3773(19981231)37:243.0.CO;2-S |
| Appears in Collections: | Staff Publications |
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