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New predictions for singlet-triplet gaps of substituted carbenes

✍ Scribed by Carter, Emily A.; Goddard, William A.

Book ID
121437564
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
290 KB
Volume
91
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

Density functional calculations of the i
Density functional calculations of the influence of substitution on singlet–triplet gaps in carbenes and vinylidenes
✍ Sharon E. Worthington; Chistopher J. Cramer πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 333 KB πŸ‘ 2 views

Density functional theory calculations of multiplet splittings are presented that agree closely with experimental measurements for six carbenes and six vinylidenes. The calculations are further analyzed to gauge the relative importance of different factors influencing the stabilities of the differen